(2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C27H33N5O4 — CID 10141277

IUPAC(2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(-c2ccccc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIInChI=1S/C27H33N5O4/c1-6-32(7-2)26-28-17-22(21-11-9-8-10-18(21)3)24(30-26)29-23(25(33)34)16-19-12-14-20(15-13-19)36-27(35)31(4)5/h8-15,17,23H,6-7,16H2,1-5H3,(H,33,34)(H,28,29,30)/t23-/m0/s1
InChIKeyPINULNVBCYPIJX-QHCPKHFHSA-N
MW491.59 g/mol
LogP4.47
Rot. Bonds10

About (2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 10141277) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID10141277
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name(2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(-c2ccccc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIInChI=1S/C27H33N5O4/c1-6-32(7-2)26-28-17-22(21-11-9-8-10-18(21)3)24(30-26)29-23(25(33)34)16-19-12-14-20(15-13-19)36-27(35)31(4)5/h8-15,17,23H,6-7,16H2,1-5H3,(H,33,34)(H,28,29,30)/t23-/m0/s1
InChIKeyPINULNVBCYPIJX-QHCPKHFHSA-N
XLogP4.47
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10461643
(2S)-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 71613123
(2S)-3-[4-(azetidine-1-carbonyloxy)phenyl]-2-[[2-(diethylamino)-5-[ethyl-(4-fluorophenyl)sulfonylamino]pyrimidin-4-yl]amino]propanoic acid
CID 9830418
(S)-2-(5-(2,6-difluorophenyl)pyrimidin-4-ylamino)-3-(4-(dimethylcarbamoyloxy)phenyl)propanoic acid
CID 9911200
(S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-mesitylpyrimidin-4-ylamino)propanoic acid
CID 9911524
(2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(2-(methyl(1-methylpiperidin-4-yl)amino)-5-ortho-tolylpyrimidin-4-ylamino)propanoic acid
CID 9915431
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl-(4-methylphenyl)sulfonylamino]pyrimidin-4-yl]amino]propanoic acid
CID 9958093
(2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(2-methoxyphenyl)pyrimidin-4-ylamino)propanoic acid
CID 10113895
(2S)-2-(2-(dimethylamino)-5-ortho-tolylpyrimidin-4-ylamino)-3-(4-(dimethylcarbamoyloxy)phenyl)propanoic acid
CID 10161860
(2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(2-(trifluoromethyl)phenyl)pyrimidin-4-ylamino)propanoic acid
CID 10162478
(2S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(2-(ethyl(propyl)amino)-5-ortho-tolylpyrimidin-4-ylamino)propanoic acid
CID 10164273
(2S)-2-(2-((4-chlorophenyl)(methyl)amino)-5-ortho-tolylpyrimidin-4-ylamino)-3-(4-(dimethylcarbamoyloxy)phenyl)propanoic acid
CID 10166459

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 10141277) is (2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(-c2ccccc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is PINULNVBCYPIJX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-6-32(7-2)26-28-17-22(21-11-9-8-10-18(21)3)24(30-26)29-23(25(33)34)16-19-12-14-20(15-13-19)36-27(35)31(4)5/h8-15,17,23H,6-7,16H2,1-5H3,(H,33,34)(H,28,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 491.59 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(diethylamino)-5-(2-methylphenyl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10141277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).