N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine

C27H26ClF2N5O4 — CID 172751798

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine
SMILESNCc1ccc(F)cc1.O=C(NCc1cccc(Cl)c1F)c1nc2ccc(N3CCOCC3)cn2c(=O)c1O
InChIInChI=1S/C20H18ClFN4O4.C7H8FN/c21-14-3-1-2-12(16(14)22)10-23-19(28)17-18(27)20(29)26-11-13(4-5-15(26)24-17)25-6-8-30-9-7-25;8-7-3-1-6(5-9)2-4-7/h1-5,11,27H,6-10H2,(H,23,28);1-4H,5,9H2
InChIKeyKLZGFSKSSBFFAG-UHFFFAOYSA-N
MW557.99 g/mol
LogP3.24
Rot. Bonds5

About N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine

N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine (PubChem CID 172751798) has the molecular formula C27H26ClF2N5O4 and a molecular weight of 557.99 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine
PubChem CID172751798
Molecular FormulaC27H26ClF2N5O4
Molecular Weight557.99 g/mol
Exact Mass557.16
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine
SMILESNCc1ccc(F)cc1.O=C(NCc1cccc(Cl)c1F)c1nc2ccc(N3CCOCC3)cn2c(=O)c1O
InChIInChI=1S/C20H18ClFN4O4.C7H8FN/c21-14-3-1-2-12(16(14)22)10-23-19(28)17-18(27)20(29)26-11-13(4-5-15(26)24-17)25-6-8-30-9-7-25;8-7-3-1-6(5-9)2-4-7/h1-5,11,27H,6-10H2,(H,23,28);1-4H,5,9H2
InChIKeyKLZGFSKSSBFFAG-UHFFFAOYSA-N
XLogP3.24
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.99
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 54732406
9-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 54729447
N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 57494495
7-[(3-chloro-2-fluorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 59392912
2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 58101074
3-hydroxy-7-morpholin-4-yl-2-(3-phenylpropanoyl)pyrido[1,2-a]pyrimidin-4-one
CID 58101140
3-butoxy-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 70794623
N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-5,8-dioxo-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 139427034
N-[(3,4-dichlorophenyl)methyl]-5-hydroxy-1-methyl-2-morpholin-4-yl-6-oxopyrimidine-4-carboxamide
CID 54682024
5-fluoro-2-[[2-(3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-N-methylbenzamide
CID 135911588
2-[3-(3,4-dichlorophenyl)propanoyl]-3-hydroxy-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 58101076
3-hydroxy-2-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 136597975

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine (CID 172751798) is N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine is NCc1ccc(F)cc1.O=C(NCc1cccc(Cl)c1F)c1nc2ccc(N3CCOCC3)cn2c(=O)c1O.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine?
The InChIKey is KLZGFSKSSBFFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O4.C7H8FN/c21-14-3-1-2-12(16(14)22)10-23-19(28)17-18(27)20(29)26-11-13(4-5-15(26)24-17)25-6-8-30-9-7-25;8-7-3-1-6(5-9)2-4-7/h1-5,11,27H,6-10H2,(H,23,28);1-4H,5,9H2.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine?
N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine has a molecular weight of 557.99 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide;(4-fluorophenyl)methanamine is sourced from PubChem (CID 172751798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).