6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane

C30H35Cl2N7O7 — CID 160882509

IUPAC6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane
SMILESCOC(OC)OC.Cn1c(=O)[nH]c(N)c(CCc2ccc(Cl)cc2)c1=O.Cn1c(=O)[nH]c2ncn(Cc3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C13H11ClN4O2.C13H14ClN3O2.C4H10O3/c1-17-12(19)10-11(16-13(17)20)15-7-18(10)6-8-2-4-9(14)5-3-8;1-17-12(18)10(11(15)16-13(17)19)7-4-8-2-5-9(14)6-3-8;1-5-4(6-2)7-3/h2-5,7H,6H2,1H3,(H,16,20);2-3,5-6H,4,7,15H2,1H3,(H,16,19);4H,1-3H3
InChIKeySNFGCIQLYVSWDF-UHFFFAOYSA-N
MW676.56 g/mol
LogP2.43
Rot. Bonds8

About 6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane

6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane (PubChem CID 160882509) has the molecular formula C30H35Cl2N7O7 and a molecular weight of 676.56 g/mol. Its IUPAC name is 6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane.

Molecular Properties

Compound Name6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane
PubChem CID160882509
Molecular FormulaC30H35Cl2N7O7
Molecular Weight676.56 g/mol
Exact Mass675.20
IUPAC Name6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane
SMILESCOC(OC)OC.Cn1c(=O)[nH]c(N)c(CCc2ccc(Cl)cc2)c1=O.Cn1c(=O)[nH]c2ncn(Cc3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C13H11ClN4O2.C13H14ClN3O2.C4H10O3/c1-17-12(19)10-11(16-13(17)20)15-7-18(10)6-8-2-4-9(14)5-3-8;1-17-12(18)10(11(15)16-13(17)19)7-4-8-2-5-9(14)6-3-8;1-5-4(6-2)7-3/h2-5,7H,6H2,1H3,(H,16,20);2-3,5-6H,4,7,15H2,1H3,(H,16,19);4H,1-3H3
InChIKeySNFGCIQLYVSWDF-UHFFFAOYSA-N
XLogP2.43
TPSA181.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.56
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane?
The IUPAC name of 6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane (CID 160882509) is 6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane.
What is the SMILES notation for 6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane?
The canonical SMILES for 6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane is COC(OC)OC.Cn1c(=O)[nH]c(N)c(CCc2ccc(Cl)cc2)c1=O.Cn1c(=O)[nH]c2ncn(Cc3ccc(Cl)cc3)c2c1=O.
What is the InChIKey of 6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane?
The InChIKey is SNFGCIQLYVSWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2.C13H14ClN3O2.C4H10O3/c1-17-12(19)10-11(16-13(17)20)15-7-18(10)6-8-2-4-9(14)5-3-8;1-17-12(18)10(11(15)16-13(17)19)7-4-8-2-5-9(14)6-3-8;1-5-4(6-2)7-3/h2-5,7H,6H2,1H3,(H,16,20);2-3,5-6H,4,7,15H2,1H3,(H,16,19);4H,1-3H3.
What are the key properties of 6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane?
6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane has a molecular weight of 676.56 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-(4-chlorophenyl)ethyl]-3-methyl-1H-pyrimidine-2,4-dione;7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;trimethoxymethane is sourced from PubChem (CID 160882509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).