[(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'}

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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).