2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide

C18H21N7O2 — CID 57472030

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2oncc2c1
InChIInChI=1S/C18H21N7O2/c19-13-3-1-2-4-14(13)24-18-21-9-12(16(20)26)17(25-18)23-11-5-6-15-10(7-11)8-22-27-15/h5-9,13-14H,1-4,19H2,(H2,20,26)(H2,21,23,24,25)/t13-,14+/m0/s1
InChIKeyRFVWJQCXRSGLAM-UONOGXRCSA-N
MW367.41 g/mol
LogP2.14
Rot. Bonds5

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide (PubChem CID 57472030) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide
PubChem CID57472030
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2oncc2c1
InChIInChI=1S/C18H21N7O2/c19-13-3-1-2-4-14(13)24-18-21-9-12(16(20)26)17(25-18)23-11-5-6-15-10(7-11)8-22-27-15/h5-9,13-14H,1-4,19H2,(H2,20,26)(H2,21,23,24,25)/t13-,14+/m0/s1
InChIKeyRFVWJQCXRSGLAM-UONOGXRCSA-N
XLogP2.14
TPSA144.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide (CID 57472030) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc2oncc2c1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide?
The InChIKey is RFVWJQCXRSGLAM-UONOGXRCSA-N. The full InChI is InChI=1S/C18H21N7O2/c19-13-3-1-2-4-14(13)24-18-21-9-12(16(20)26)17(25-18)23-11-5-6-15-10(7-11)8-22-27-15/h5-9,13-14H,1-4,19H2,(H2,20,26)(H2,21,23,24,25)/t13-,14+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1,2-benzoxazol-5-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 57472030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).