4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide

C21H20Cl2N6O3 — CID 172593551

IUPAC4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cncc(C4CC(C)N4)c3)c2=O)c(Cl)c1
InChIInChI=1S/C21H20Cl2N6O3/c1-10-3-16(27-10)11-4-12(8-25-7-11)28-20(30)17-19(24)26-9-29(21(17)31)18-14(22)5-13(32-2)6-15(18)23/h4-10,16,27H,3,24H2,1-2H3,(H,28,30)
InChIKeyZOIDHQYAMILBGY-UHFFFAOYSA-N
MW475.34 g/mol
LogP3.20
Rot. Bonds5

About 4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide

4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 172593551) has the molecular formula C21H20Cl2N6O3 and a molecular weight of 475.34 g/mol. Its IUPAC name is 4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
PubChem CID172593551
Molecular FormulaC21H20Cl2N6O3
Molecular Weight475.34 g/mol
Exact Mass474.10
IUPAC Name4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cncc(C4CC(C)N4)c3)c2=O)c(Cl)c1
InChIInChI=1S/C21H20Cl2N6O3/c1-10-3-16(27-10)11-4-12(8-25-7-11)28-20(30)17-19(24)26-9-29(21(17)31)18-14(22)5-13(32-2)6-15(18)23/h4-10,16,27H,3,24H2,1-2H3,(H,28,30)
InChIKeyZOIDHQYAMILBGY-UHFFFAOYSA-N
XLogP3.20
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-N-[5-[(1S)-1-aminoethyl]-3-pyridinyl]-1-(2,6-dichloro-4-methoxyphenyl)-6-oxopyrimidine-5-carboxamide
CID 172593584
4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-[(1R)-1-(methylamino)ethyl]-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172593944
4-amino-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxo-N-(5-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxamide
CID 172593761
4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-N-[5-(2-methoxyethyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172594188
4-amino-1-[4-(difluoromethyl)-2,6-dimethylphenyl]-N-[5-[(2R,6R)-6-methylpiperidin-2-yl]-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172593669
4-amino-1-(2,6-dichloro-4-ethoxyphenyl)-N-[5-(3,3-difluoropropyl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172593773
tert-butyl N-[(1R)-1-[5-[[4-amino-1-(2,6-dichloro-4-cyclopropyloxyphenyl)-6-oxopyrimidine-5-carbonyl]amino]-3-pyridinyl]ethyl]-N-methylcarbamate
CID 172594077
4-amino-1-(4-methoxy-2,6-dimethylphenyl)-6-oxo-N-pyridin-3-ylpyrimidine-5-carboxamide
CID 172593638
methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine
CID 172593941
4-amino-N-[(1R,3S)-3-(aminomethyl)cyclohexyl]-1-(2-chloro-4-methoxy-6-methylphenyl)-6-oxopyrimidine-5-carboxamide
CID 172594114
4-amino-1-(2,6-dichlorophenyl)-6-oxo-N-pyridin-3-ylpyrimidine-5-carboxamide
CID 172594112
4-amino-N-[6-[(1R)-1-aminoethyl]pyrazin-2-yl]-1-(2,6-dichloro-4-ethoxyphenyl)-6-oxopyrimidine-5-carboxamide
CID 172594145

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide (CID 172593551) is 4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide is COc1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cncc(C4CC(C)N4)c3)c2=O)c(Cl)c1.
What is the InChIKey of 4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is ZOIDHQYAMILBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N6O3/c1-10-3-16(27-10)11-4-12(8-25-7-11)28-20(30)17-19(24)26-9-29(21(17)31)18-14(22)5-13(32-2)6-15(18)23/h4-10,16,27H,3,24H2,1-2H3,(H,28,30).
What are the key properties of 4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide?
4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 475.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2,6-dichloro-4-methoxyphenyl)-N-[5-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 172593551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).