N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide

C22H19ClN6O3 — CID 90852752

IUPACN-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2cc(C(=O)NCc3ccc(N)nc3)ncc21
InChIInChI=1S/C22H19ClN6O3/c1-28-18-11-25-17(20(30)27-10-14-5-6-19(24)26-9-14)8-16(18)21(31)29(22(28)32)12-13-3-2-4-15(23)7-13/h2-9,11H,10,12H2,1H3,(H2,24,26)(H,27,30)
InChIKeyQSPLJDKEIRITBI-UHFFFAOYSA-N
MW450.89 g/mol
LogP1.70
Rot. Bonds5

About N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide

N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide (PubChem CID 90852752) has the molecular formula C22H19ClN6O3 and a molecular weight of 450.89 g/mol. Its IUPAC name is N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide
PubChem CID90852752
Molecular FormulaC22H19ClN6O3
Molecular Weight450.89 g/mol
Exact Mass450.12
IUPAC NameN-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2cc(C(=O)NCc3ccc(N)nc3)ncc21
InChIInChI=1S/C22H19ClN6O3/c1-28-18-11-25-17(20(30)27-10-14-5-6-19(24)26-9-14)8-16(18)21(31)29(22(28)32)12-13-3-2-4-15(23)7-13/h2-9,11H,10,12H2,1H3,(H2,24,26)(H,27,30)
InChIKeyQSPLJDKEIRITBI-UHFFFAOYSA-N
XLogP1.70
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide
CID 10252886
3-[(3,4-difluorophenyl)methyl]-N-[(2-ethoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide
CID 139996904
methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate
CID 59926336
3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91560141
4-chloro-N-[(3-chlorophenyl)methyl]pyridine-2-carboxamide
CID 9401789
3-[(3-chlorophenyl)methyl]-5-ethoxy-1,6-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 18567300
3-benzyl-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10181036
4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 50793489
N-[(3-chlorophenyl)methyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324645
N-butyl-4-[[1-[(3-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 50793305
N-[(3-chlorophenyl)methyl]-3-methyl-4-oxoquinazoline-2-carboxamide
CID 39335309
2-(3-chlorophenyl)-4-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836118

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide (CID 90852752) is N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide is Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2cc(C(=O)NCc3ccc(N)nc3)ncc21.
What is the InChIKey of N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is QSPLJDKEIRITBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O3/c1-28-18-11-25-17(20(30)27-10-14-5-6-19(24)26-9-14)8-16(18)21(31)29(22(28)32)12-13-3-2-4-15(23)7-13/h2-9,11H,10,12H2,1H3,(H2,24,26)(H,27,30).
What are the key properties of N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide?
N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 450.89 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-3-pyridinyl)methyl]-3-[(3-chlorophenyl)methyl]-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 90852752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).