(2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C25H32N6O5 — CID 51346866

IUPAC(2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(-c2c(C)noc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIInChI=1S/C25H32N6O5/c1-7-31(8-2)24-26-14-19(21-15(3)29-36-16(21)4)22(28-24)27-20(23(32)33)13-17-9-11-18(12-10-17)35-25(34)30(5)6/h9-12,14,20H,7-8,13H2,1-6H3,(H,32,33)(H,26,27,28)/t20-/m0/s1
InChIKeyCCEPCRZUBCXDIG-FQEVSTJZSA-N
MW496.57 g/mol
LogP3.76
Rot. Bonds10

About (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 51346866) has the molecular formula C25H32N6O5 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID51346866
Molecular FormulaC25H32N6O5
Molecular Weight496.57 g/mol
Exact Mass496.24
IUPAC Name(2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCCN(CC)c1ncc(-c2c(C)noc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1
InChIInChI=1S/C25H32N6O5/c1-7-31(8-2)24-26-14-19(21-15(3)29-36-16(21)4)22(28-24)27-20(23(32)33)13-17-9-11-18(12-10-17)35-25(34)30(5)6/h9-12,14,20H,7-8,13H2,1-6H3,(H,32,33)(H,26,27,28)/t20-/m0/s1
InChIKeyCCEPCRZUBCXDIG-FQEVSTJZSA-N
XLogP3.76
TPSA133.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 25025730
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]propanoic acid
CID 53326283
(S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-phenylpyrimidin-4-ylamino)propanoic acid
CID 10179484
(S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(pyridin-3-yl)pyrimidin-4-ylamino)propanoic acid
CID 10179561
(S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(3-nitrophenyl)pyrimidin-4-ylamino)propanoic acid
CID 10225908
(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16679140
(2S)-2-[[2-(diethylamino)-5-[ethyl(phenylcarbamoyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16679722
(S)-2-(5-(1H-pyrrol-2-yl)pyrimidin-4-ylamino)-3-(4-(dimethylcarbamoyloxy)phenyl)propanoic acid
CID 53318393
(S)-3-(4-(dimethylcarbamoyloxy)phenyl)-2-(5-(pyridin-4-yl)pyrimidin-4-ylamino)propanoic acid
CID 53319836
(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridin-2-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 71727976
(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridin-3-yl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 71727977
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 44820608

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 51346866) is (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CCN(CC)c1ncc(-c2c(C)noc2C)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-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is CCEPCRZUBCXDIG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N6O5/c1-7-31(8-2)24-26-14-19(21-15(3)29-36-16(21)4)22(28-24)27-20(23(32)33)13-17-9-11-18(12-10-17)35-25(34)30(5)6/h9-12,14,20H,7-8,13H2,1-6H3,(H,32,33)(H,26,27,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 496.57 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 51346866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).