2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

C23H26N4O3 — CID 170971042

IUPAC2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(NCC3CC3)c(C)c(=O)n2c1
InChIInChI=1S/C23H26N4O3/c1-13-10-18(15(3)25-19-7-5-4-6-17(19)23(29)30)21-26-20(24-11-16-8-9-16)14(2)22(28)27(21)12-13/h4-7,10,12,15-16,24-25H,8-9,11H2,1-3H3,(H,29,30)/t15-/m1/s1
InChIKeyPBBJEIJDFCOOMW-OAHLLOKOSA-N
MW406.49 g/mol
LogP4.00
Rot. Bonds7

About 2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (PubChem CID 170971042) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
PubChem CID170971042
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(NCC3CC3)c(C)c(=O)n2c1
InChIInChI=1S/C23H26N4O3/c1-13-10-18(15(3)25-19-7-5-4-6-17(19)23(29)30)21-26-20(24-11-16-8-9-16)14(2)22(28)27(21)12-13/h4-7,10,12,15-16,24-25H,8-9,11H2,1-3H3,(H,29,30)/t15-/m1/s1
InChIKeyPBBJEIJDFCOOMW-OAHLLOKOSA-N
XLogP4.00
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971409
2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971405
2-[[(1R)-1-[2-(2-cyclopropyl-4-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520356
2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971296
2-[[(1R)-1-[2-(5,6-dimethoxy-1,3-dihydroisoindol-2-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971462
2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane
CID 170971089
2-[1-(3-cyclopropyl-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971262
2-[[(1R)-1-[2-(3-hydroxy-6-azaspiro[3.5]nonan-6-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971242
2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971509
2-[[(1R)-1-[3,7-dimethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971634
2-[[(1R)-1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971036
2-[[(1R)-1-[2-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971104

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (CID 170971042) is 2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(NCC3CC3)c(C)c(=O)n2c1.
What is the InChIKey of 2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The InChIKey is PBBJEIJDFCOOMW-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-13-10-18(15(3)25-19-7-5-4-6-17(19)23(29)30)21-26-20(24-11-16-8-9-16)14(2)22(28)27(21)12-13/h4-7,10,12,15-16,24-25H,8-9,11H2,1-3H3,(H,29,30)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid has a molecular weight of 406.49 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-(cyclopropylmethylamino)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170971042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).