[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid

C20H23ClN4O4 — CID 146574503

IUPAC[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid
SMILESCCOC(C#Cc1cnc(Cl)nc1N[C@H](CNC(=O)O)c1ccccc1)OCC
InChIInChI=1S/C20H23ClN4O4/c1-3-28-17(29-4-2)11-10-15-12-22-19(21)25-18(15)24-16(13-23-20(26)27)14-8-6-5-7-9-14/h5-9,12,16-17,23H,3-4,13H2,1-2H3,(H,26,27)(H,22,24,25)/t16-/m1/s1
InChIKeyWDJHCDYZHFFLJC-MRXNPFEDSA-N
MW418.88 g/mol
LogP3.30
Rot. Bonds9

About [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid

[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid (PubChem CID 146574503) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid
PubChem CID146574503
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid
SMILESCCOC(C#Cc1cnc(Cl)nc1N[C@H](CNC(=O)O)c1ccccc1)OCC
InChIInChI=1S/C20H23ClN4O4/c1-3-28-17(29-4-2)11-10-15-12-22-19(21)25-18(15)24-16(13-23-20(26)27)14-8-6-5-7-9-14/h5-9,12,16-17,23H,3-4,13H2,1-2H3,(H,26,27)(H,22,24,25)/t16-/m1/s1
InChIKeyWDJHCDYZHFFLJC-MRXNPFEDSA-N
XLogP3.30
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-3,3-dimethylbutyl]carbamic acid
CID 146574501
2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-phenylpyrimidin-4-amine
CID 158502573
tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate
CID 86695599
N-[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-3,3-dimethylbutanamide
CID 137457172
2-chloro-5-(3,3-diethoxyprop-1-ynyl)-N-[(2R,4R)-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-amine
CID 154971249
4-[2-chloro-4-(pentan-3-ylamino)pyrimidin-5-yl]but-3-yn-2-ol
CID 86637349
[[1-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]cyclohexyl]methylamino]-[(2-methylpropan-2-yl)oxy]methanol
CID 155260969
(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 90837125
(1R)-4,4-diethoxy-1-phenylbut-2-yn-1-ol
CID 95737739
methyl 3-(2,4-dichloropyrimidin-5-yl)-2-phenylpropanoate
CID 21044322
5-chloro-6-(1-phenylpropylamino)pyridine-3-carboxylic acid
CID 62305236
(2R)-2-[(5-chloro-2-methylpyrimidin-4-yl)amino]-2-phenylethanol
CID 135104502

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid?
The IUPAC name of [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid (CID 146574503) is [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid?
The canonical SMILES for [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid is CCOC(C#Cc1cnc(Cl)nc1N[C@H](CNC(=O)O)c1ccccc1)OCC.
What is the InChIKey of [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid?
The InChIKey is WDJHCDYZHFFLJC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-3-28-17(29-4-2)11-10-15-12-22-19(21)25-18(15)24-16(13-23-20(26)27)14-8-6-5-7-9-14/h5-9,12,16-17,23H,3-4,13H2,1-2H3,(H,26,27)(H,22,24,25)/t16-/m1/s1.
What are the key properties of [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid?
[(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid has a molecular weight of 418.88 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[2-chloro-5-(3,3-diethoxyprop-1-ynyl)pyrimidin-4-yl]amino]-2-phenylethyl]carbamic acid is sourced from PubChem (CID 146574503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).