2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide

C18H20N8O3 — CID 59199652

IUPAC2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide
SMILESC[C@H](N)CNc1ncc(C(N)=O)c(Nc2cccc(C(=O)Nc3ccon3)c2)n1
InChIInChI=1S/C18H20N8O3/c1-10(19)8-21-18-22-9-13(15(20)27)16(25-18)23-12-4-2-3-11(7-12)17(28)24-14-5-6-29-26-14/h2-7,9-10H,8,19H2,1H3,(H2,20,27)(H,24,26,28)(H2,21,22,23,25)/t10-/m0/s1
InChIKeyXUQPMULWOZEOAF-JTQLQIEISA-N
MW396.41 g/mol
LogP1.32
Rot. Bonds8

About 2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide

2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide (PubChem CID 59199652) has the molecular formula C18H20N8O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide
PubChem CID59199652
Molecular FormulaC18H20N8O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide
SMILESC[C@H](N)CNc1ncc(C(N)=O)c(Nc2cccc(C(=O)Nc3ccon3)c2)n1
InChIInChI=1S/C18H20N8O3/c1-10(19)8-21-18-22-9-13(15(20)27)16(25-18)23-12-4-2-3-11(7-12)17(28)24-14-5-6-29-26-14/h2-7,9-10H,8,19H2,1H3,(H2,20,27)(H,24,26,28)(H2,21,22,23,25)/t10-/m0/s1
InChIKeyXUQPMULWOZEOAF-JTQLQIEISA-N
XLogP1.32
TPSA174.08 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide 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

3-({5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-isoxazol-3-yl-4-methylbenzamide
CID 11660832
3-{[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-isoxazol-3-yl-4-methylbenzamide
CID 11668884
3-({2-amino-5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl}amino)-N-isoxazol-3-yl-4-methylbenzamide
CID 11710888
3-{[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]amino}-N-isoxazol-3-yl-4-methylbenzamide
CID 11235063
4-(4-Morpholinylamino)benzoic acid
CID 16730109
5-amino-N-(5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl)-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
CID 52943788
5-(ethylamino)-N-(5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl)-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
CID 52944121
N-[3-[[[5-chloro-2-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475620
US8653087, III-86
CID 68035714
US8653087, III-91
CID 68035722
US8653087, III-93
CID 68035728
US8653087, III-364
CID 68036125

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide (CID 59199652) is 2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide is C[C@H](N)CNc1ncc(C(N)=O)c(Nc2cccc(C(=O)Nc3ccon3)c2)n1.
What is the InChIKey of 2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is XUQPMULWOZEOAF-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20N8O3/c1-10(19)8-21-18-22-9-13(15(20)27)16(25-18)23-12-4-2-3-11(7-12)17(28)24-14-5-6-29-26-14/h2-7,9-10H,8,19H2,1H3,(H2,20,27)(H,24,26,28)(H2,21,22,23,25)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide?
2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 396.41 g/mol, XLogP of 1.32, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminopropyl]amino]-4-[3-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59199652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).