4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen

C38H52Cl2F2I2N10O13S — CID 161063064

IUPAC4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen
SMILESC.C.C.C.Cn1c(Cc2ccc(I)cc2F)c(C(N)=O)c(=O)n(C)c1=O.Cn1c(Cl)c(C#N)c(=O)n(C)c1=O.Cn1c(Cl)c(C(N)=O)c(=O)n(C)c1=O.Nc1ccc(I)cc1F.O=S(=O)(O)OO.[H][H]
InChIInChI=1S/C14H13FIN3O3.C7H8ClN3O3.C7H6ClN3O2.C6H5FIN.4CH4.H2O5S.H2/c1-18-10(5-7-3-4-8(16)6-9(7)15)11(12(17)20)13(21)19(2)14(18)22;1-10-4(8)3(5(9)12)6(13)11(2)7(10)14;1-10-5(8)4(3-9)6(12)11(2)7(10)13;7-5-3-4(8)1-2-6(5)9;;;;;1-5-6(2,3)4;/h3-4,6H,5H2,1-2H3,(H2,17,20);1-2H3,(H2,9,12);1-2H3;1-3H,9H2;4*1H4;1H,(H,2,3,4);1H
InChIKeyUDQNSVXCSYLJCN-UHFFFAOYSA-N
MW1251.67 g/mol
LogP3.04
Rot. Bonds5

About 4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen

4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen (PubChem CID 161063064) has the molecular formula C38H52Cl2F2I2N10O13S and a molecular weight of 1251.67 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen.

Molecular Properties

Compound Name4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen
PubChem CID161063064
Molecular FormulaC38H52Cl2F2I2N10O13S
Molecular Weight1251.67 g/mol
Exact Mass1250.09
IUPAC Name4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen
SMILESC.C.C.C.Cn1c(Cc2ccc(I)cc2F)c(C(N)=O)c(=O)n(C)c1=O.Cn1c(Cl)c(C#N)c(=O)n(C)c1=O.Cn1c(Cl)c(C(N)=O)c(=O)n(C)c1=O.Nc1ccc(I)cc1F.O=S(=O)(O)OO.[H][H]
InChIInChI=1S/C14H13FIN3O3.C7H8ClN3O3.C7H6ClN3O2.C6H5FIN.4CH4.H2O5S.H2/c1-18-10(5-7-3-4-8(16)6-9(7)15)11(12(17)20)13(21)19(2)14(18)22;1-10-4(8)3(5(9)12)6(13)11(2)7(10)14;1-10-5(8)4(3-9)6(12)11(2)7(10)13;7-5-3-4(8)1-2-6(5)9;;;;;1-5-6(2,3)4;/h3-4,6H,5H2,1-2H3,(H2,17,20);1-2H3,(H2,9,12);1-2H3;1-3H,9H2;4*1H4;1H,(H,2,3,4);1H
InChIKeyUDQNSVXCSYLJCN-UHFFFAOYSA-N
XLogP3.04
TPSA351.82 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001251.67
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen?
The IUPAC name of 4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen (CID 161063064) is 4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen.
What is the SMILES notation for 4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen?
The canonical SMILES for 4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen is C.C.C.C.Cn1c(Cc2ccc(I)cc2F)c(C(N)=O)c(=O)n(C)c1=O.Cn1c(Cl)c(C#N)c(=O)n(C)c1=O.Cn1c(Cl)c(C(N)=O)c(=O)n(C)c1=O.Nc1ccc(I)cc1F.O=S(=O)(O)OO.[H][H].
What is the InChIKey of 4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen?
The InChIKey is UDQNSVXCSYLJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FIN3O3.C7H8ClN3O3.C7H6ClN3O2.C6H5FIN.4CH4.H2O5S.H2/c1-18-10(5-7-3-4-8(16)6-9(7)15)11(12(17)20)13(21)19(2)14(18)22;1-10-4(8)3(5(9)12)6(13)11(2)7(10)14;1-10-5(8)4(3-9)6(12)11(2)7(10)13;7-5-3-4(8)1-2-6(5)9;;;;;1-5-6(2,3)4;/h3-4,6H,5H2,1-2H3,(H2,17,20);1-2H3,(H2,9,12);1-2H3;1-3H,9H2;4*1H4;1H,(H,2,3,4);1H.
What are the key properties of 4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen?
4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen has a molecular weight of 1251.67 g/mol, XLogP of 3.04, 5 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile;4-chloro-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;2-fluoro-4-iodoaniline;4-[(2-fluoro-4-iodophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide;hydroxy hydrogen sulfate;methane;molecular hydrogen is sourced from PubChem (CID 161063064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).