4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide

C21H18Cl2FN5O2 — CID 172593691

IUPAC4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide
SMILESNc1ncn(-c2c(Cl)cccc2Cl)c(=O)c1C(=O)Nc1cccc([C@@H]2CCCN2)c1F
InChIInChI=1S/C21H18Cl2FN5O2/c22-12-5-2-6-13(23)18(12)29-10-27-19(25)16(21(29)31)20(30)28-15-7-1-4-11(17(15)24)14-8-3-9-26-14/h1-2,4-7,10,14,26H,3,8-9,25H2,(H,28,30)/t14-/m0/s1
InChIKeyWMOCACSFIXTTJN-AWEZNQCLSA-N
MW462.31 g/mol
LogP3.94
Rot. Bonds4

About 4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide

4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 172593691) has the molecular formula C21H18Cl2FN5O2 and a molecular weight of 462.31 g/mol. Its IUPAC name is 4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide
PubChem CID172593691
Molecular FormulaC21H18Cl2FN5O2
Molecular Weight462.31 g/mol
Exact Mass461.08
IUPAC Name4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide
SMILESNc1ncn(-c2c(Cl)cccc2Cl)c(=O)c1C(=O)Nc1cccc([C@@H]2CCCN2)c1F
InChIInChI=1S/C21H18Cl2FN5O2/c22-12-5-2-6-13(23)18(12)29-10-27-19(25)16(21(29)31)20(30)28-15-7-1-4-11(17(15)24)14-8-3-9-26-14/h1-2,4-7,10,14,26H,3,8-9,25H2,(H,28,30)/t14-/m0/s1
InChIKeyWMOCACSFIXTTJN-AWEZNQCLSA-N
XLogP3.94
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-(2,6-dichlorophenyl)-6-oxo-N-phenylpyrimidine-5-carboxamide
CID 172593964
4-amino-1-(2-chloro-4-cyano-6-methylphenyl)-6-oxo-N-[3-[(2R)-piperidin-2-yl]phenyl]pyrimidine-5-carboxamide
CID 172594148
4-amino-1-(2,6-dichlorophenyl)-6-oxo-N-pyridin-3-ylpyrimidine-5-carboxamide
CID 172594112
(2R)-N-(3-chloro-2-fluorophenyl)piperidine-2-carboxamide
CID 28969312
3-chloro-2-fluoro-6-[(2S)-pyrrolidin-2-yl]phenol
CID 66518689
N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 123475195
2-chloro-6-[(2S)-pyrrolidin-2-yl]phenol
CID 66518543
methyl 4-[4-amino-6-oxo-5-(pyridin-3-ylcarbamoyl)pyrimidin-1-yl]-3,5-dichlorobenzoate;piperidine
CID 172593941
2-amino-3-pyrrolidin-2-ylbenzamide
CID 18403954
(3R)-N-(3-chloro-2-imidazol-1-ylphenyl)piperidine-3-carboxamide
CID 81119583
N-(3-chloro-2-methylphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide
CID 104970725
3-amino-N-(3-chloro-2-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 64524808

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide (CID 172593691) is 4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide is Nc1ncn(-c2c(Cl)cccc2Cl)c(=O)c1C(=O)Nc1cccc([C@@H]2CCCN2)c1F.
What is the InChIKey of 4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is WMOCACSFIXTTJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18Cl2FN5O2/c22-12-5-2-6-13(23)18(12)29-10-27-19(25)16(21(29)31)20(30)28-15-7-1-4-11(17(15)24)14-8-3-9-26-14/h1-2,4-7,10,14,26H,3,8-9,25H2,(H,28,30)/t14-/m0/s1.
What are the key properties of 4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide?
4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 462.31 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2,6-dichlorophenyl)-N-[2-fluoro-3-[(2S)-pyrrolidin-2-yl]phenyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 172593691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).