methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate

C24H22N4O3 — CID 150217004

IUPACmethyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2ncc3ccc(=O)n(Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C24H22N4O3/c1-16(18-8-10-19(11-9-18)23(30)31-2)26-24-25-14-20-12-13-21(29)28(22(20)27-24)15-17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3,(H,25,26,27)/t16-/m0/s1
InChIKeyFSRKSUSKXPEEIS-INIZCTEOSA-N
MW414.47 g/mol
LogP3.80
Rot. Bonds6

About methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate

methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate (PubChem CID 150217004) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate
PubChem CID150217004
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Namemethyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](C)Nc2ncc3ccc(=O)n(Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C24H22N4O3/c1-16(18-8-10-19(11-9-18)23(30)31-2)26-24-25-14-20-12-13-21(29)28(22(20)27-24)15-17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3,(H,25,26,27)/t16-/m0/s1
InChIKeyFSRKSUSKXPEEIS-INIZCTEOSA-N
XLogP3.80
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate with MolForge

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Related Compounds

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 151367866
N-cyclohexyl-4-[(1S)-1-[[8-(2,2-dimethylpropyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]benzamide
CID 150812735
2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one
CID 150961435
2-anilino-8-[(3,5-dimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18374812
8-ethyl-2-[[(1S)-1-[4-[[(2S)-2-propan-2-yl-4-prop-1-enylpiperazin-1-yl]methyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 175513361
2-(benzylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one
CID 5330204
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 151572744
6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 71794110
2-anilino-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18374839
methyl 3-[(1-benzyl-2-oxoquinoline-6-carbonyl)amino]benzoate
CID 50840884

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate (CID 150217004) is methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)Nc2ncc3ccc(=O)n(Cc4ccccc4)c3n2)cc1.
What is the InChIKey of methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate?
The InChIKey is FSRKSUSKXPEEIS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-16(18-8-10-19(11-9-18)23(30)31-2)26-24-25-14-20-12-13-21(29)28(22(20)27-24)15-17-6-4-3-5-7-17/h3-14,16H,15H2,1-2H3,(H,25,26,27)/t16-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate?
methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate has a molecular weight of 414.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate is sourced from PubChem (CID 150217004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).