N-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide

C16H15Cl2N5O4 — CID 54678888

IUPACN-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide
SMILESCN1C(=O)Cn2c(nc(C(=O)NCc3ccc(Cl)c(Cl)c3)c(O)c2=O)N1C
InChIInChI=1S/C16H15Cl2N5O4/c1-21-11(24)7-23-15(27)13(25)12(20-16(23)22(21)2)14(26)19-6-8-3-4-9(17)10(18)5-8/h3-5,25H,6-7H2,1-2H3,(H,19,26)
InChIKeyPFXKHPWOSUCCAF-UHFFFAOYSA-N
MW412.23 g/mol
LogP1.01
Rot. Bonds3

About N-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide

N-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide (PubChem CID 54678888) has the molecular formula C16H15Cl2N5O4 and a molecular weight of 412.23 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide
PubChem CID54678888
Molecular FormulaC16H15Cl2N5O4
Molecular Weight412.23 g/mol
Exact Mass411.05
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide
SMILESCN1C(=O)Cn2c(nc(C(=O)NCc3ccc(Cl)c(Cl)c3)c(O)c2=O)N1C
InChIInChI=1S/C16H15Cl2N5O4/c1-21-11(24)7-23-15(27)13(25)12(20-16(23)22(21)2)14(26)19-6-8-3-4-9(17)10(18)5-8/h3-5,25H,6-7H2,1-2H3,(H,19,26)
InChIKeyPFXKHPWOSUCCAF-UHFFFAOYSA-N
XLogP1.01
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide with MolForge

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 168279307
2-[(3,4-Dichlorophenyl)methyl]-9-hydroxy-pyrazino[1,2-c]pyrimidine-1,8-dione
CID 54685057
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-9-methyl-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717365
N-[(3,4-dichlorophenyl)methyl]-9-ethyl-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717371
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717537
N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-morpholin-4-yl-6-oxopyrimidine-4-carboxamide
CID 54682006
N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide
CID 54702856
n-(4-Fluorobenzyl)-1,2-dimethyl-7-hydroxy-3,6-dioxo-2,3,4,6-tetrahydro-1h-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide
CID 54706492
n-(3-Chloro-4-fluorobenzyl)-1,2-dimethyl-7-hydroxy-3,6-dioxo-2,3,4,6-tetrahydro-1h-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide
CID 54715300
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-7-[(2,2,2-trifluoroacetyl)amino]pyrido[1,2-a]pyrimidine-2-carboxamide
CID 59392917
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxo-spiro[7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-9,1'-cyclobutane]-2-carboxamide
CID 54677957
N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-7-methyl-4-oxo-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 57494491

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide (CID 54678888) is N-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide is CN1C(=O)Cn2c(nc(C(=O)NCc3ccc(Cl)c(Cl)c3)c(O)c2=O)N1C.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide?
The InChIKey is PFXKHPWOSUCCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N5O4/c1-21-11(24)7-23-15(27)13(25)12(20-16(23)22(21)2)14(26)19-6-8-3-4-9(17)10(18)5-8/h3-5,25H,6-7H2,1-2H3,(H,19,26).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide has a molecular weight of 412.23 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-7-hydroxy-1,2-dimethyl-3,6-dioxo-4H-pyrimido[2,1-c][1,2,4]triazine-8-carboxamide is sourced from PubChem (CID 54678888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).