(2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide

C23H30ClN5O2 — CID 70980666

IUPAC(2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C(C)CC(C)C)C(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN5O2/c1-14(2)12-15(3)28-13-19-20(10-11-21(26-19)27-22(30)16(4)25-5)29(23(28)31)18-8-6-17(24)7-9-18/h6-11,14-16,25H,12-13H2,1-5H3,(H,26,27,30)/t15?,16-/m0/s1
InChIKeyIWQCYLBUROOEFW-LYKKTTPLSA-N
MW443.98 g/mol
LogP4.79
Rot. Bonds7

About (2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide

(2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (PubChem CID 70980666) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is (2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
PubChem CID70980666
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Name(2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C(C)CC(C)C)C(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN5O2/c1-14(2)12-15(3)28-13-19-20(10-11-21(26-19)27-22(30)16(4)25-5)29(23(28)31)18-8-6-17(24)7-9-18/h6-11,14-16,25H,12-13H2,1-5H3,(H,26,27,30)/t15?,16-/m0/s1
InChIKeyIWQCYLBUROOEFW-LYKKTTPLSA-N
XLogP4.79
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-(Butyl-ethyl-amino)-4-(2,4-dichloro-phenyl)-6-methyl-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one
CID 11384238
4-(2-Bromo-4-chlorophenyl)-8-[butyl(ethyl)amino]-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
CID 90231897
4-(2,4-Dichlorophenyl)-6-methyl-8-(pentan-3-ylamino)-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
CID 11260681
3-(4-Chlorophenyl)-6-methyl-9-pentan-3-yl-1,3,5,9-tetrazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 11268730
6-Benzylamino-1-(2,6-dichloro-phenyl)-3,4-dihydro-1H-pyrido[3,2-d]pyrimidin-2-one
CID 44352281
1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
CID 44523652
N-[2-[[6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]ethyl]acetamide
CID 45379808
8-[Butyl(ethyl)amino]-4-(2-chloro-4-methylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
CID 122193718
8-[Butyl(ethyl)amino]-4-(4-chloro-2-methylphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
CID 122193719
4-(3-Chlorophenyl)-1,7-diethyl-3,4-dihydropyrido[2,3-d]pyrimidin-2-one
CID 162674311
N-(4-chlorophenyl)-2-[1-(2-methylpyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]propanamide
CID 164615077
(2S)-2-(methylamino)-N-(2-oxo-1-phenyl-3,4-dihydropyrido[3,2-d]pyrimidin-6-yl)propanamide
CID 70979938

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (CID 70980666) is (2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C(C)CC(C)C)C(=O)N2c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
The InChIKey is IWQCYLBUROOEFW-LYKKTTPLSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-14(2)12-15(3)28-13-19-20(10-11-21(26-19)27-22(30)16(4)25-5)29(23(28)31)18-8-6-17(24)7-9-18/h6-11,14-16,25H,12-13H2,1-5H3,(H,26,27,30)/t15?,16-/m0/s1.
What are the key properties of (2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide?
(2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide has a molecular weight of 443.98 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 70980666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).