methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine

C23H24Cl2N6O4 — CID 172593941

IUPACmethyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine
SMILESC1CCNCC1.COC(=O)c1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cccnc3)c2=O)c(Cl)c1
InChIInChI=1S/C18H13Cl2N5O4.C5H11N/c1-29-18(28)9-5-11(19)14(12(20)6-9)25-8-23-15(21)13(17(25)27)16(26)24-10-3-2-4-22-7-10;1-2-4-6-5-3-1/h2-8H,21H2,1H3,(H,24,26);6H,1-5H2
InChIKeyCLZQHLFSHPJLCP-UHFFFAOYSA-N
MW519.39 g/mol
LogP3.32
Rot. Bonds4

About methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine

methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine (PubChem CID 172593941) has the molecular formula C23H24Cl2N6O4 and a molecular weight of 519.39 g/mol. Its IUPAC name is methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine.

Molecular Properties

Compound Namemethyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine
PubChem CID172593941
Molecular FormulaC23H24Cl2N6O4
Molecular Weight519.39 g/mol
Exact Mass518.12
IUPAC Namemethyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine
SMILESC1CCNCC1.COC(=O)c1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cccnc3)c2=O)c(Cl)c1
InChIInChI=1S/C18H13Cl2N5O4.C5H11N/c1-29-18(28)9-5-11(19)14(12(20)6-9)25-8-23-15(21)13(17(25)27)16(26)24-10-3-2-4-22-7-10;1-2-4-6-5-3-1/h2-8H,21H2,1H3,(H,24,26);6H,1-5H2
InChIKeyCLZQHLFSHPJLCP-UHFFFAOYSA-N
XLogP3.32
TPSA141.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.39
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine with MolForge

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Related Compounds

4-amino-1-(2,6-dichlorophenyl)-6-oxo-N-pyridin-3-ylpyrimidine-5-carboxamide
CID 172594112
4-amino-1-(4-methoxy-2,6-dimethylphenyl)-6-oxo-N-pyridin-3-ylpyrimidine-5-carboxamide
CID 172593638
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-(4-methylazetidin-2-yl)-3-pyridinyl]-6-oxopyrimidine-5-carboxamide
CID 172593551
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-cyano-6-methylphenyl)-6-oxo-N-[3-[(2R)-piperidin-2-yl]phenyl]pyrimidine-5-carboxamide
CID 172594148
methyl 4-chloro-3-(pyridin-3-ylcarbamoylamino)benzoate
CID 110706425
4-amino-1-(4-ethyl-2,6-dimethylphenyl)-N-(5-ethyl-3-pyridinyl)-6-oxopyrimidine-5-carboxamide
CID 172594225
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
5-chloro-6-(methylamino)-N-pyridin-3-ylpyridine-3-carboxamide
CID 62172922
3-chloro-4-ethoxy-5-methoxy-N-pyridin-3-ylbenzamide
CID 25343284
4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide
CID 172593691

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine?
The IUPAC name of methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine (CID 172593941) is methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine.
What is the SMILES notation for methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine?
The canonical SMILES for methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine is C1CCNCC1.COC(=O)c1cc(Cl)c(-n2cnc(N)c(C(=O)Nc3cccnc3)c2=O)c(Cl)c1.
What is the InChIKey of methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine?
The InChIKey is CLZQHLFSHPJLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5O4.C5H11N/c1-29-18(28)9-5-11(19)14(12(20)6-9)25-8-23-15(21)13(17(25)27)16(26)24-10-3-2-4-22-7-10;1-2-4-6-5-3-1/h2-8H,21H2,1H3,(H,24,26);6H,1-5H2.
What are the key properties of methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine?
methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine has a molecular weight of 519.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine is sourced from PubChem (CID 172593941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).