5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde

C16H18N6O2 — CID 121381447

IUPAC5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde
SMILES[H]/N=C(\c1ccc2c(c1)CN(C=O)O2)c1c(N)ncnc1NC(C)C
InChIInChI=1S/C16H18N6O2/c1-9(2)21-16-13(15(18)19-7-20-16)14(17)10-3-4-12-11(5-10)6-22(8-23)24-12/h3-5,7-9,17H,6H2,1-2H3,(H3,18,19,20,21)/b17-14+
InChIKeyBEHGQGAWLDZDHC-SAPNQHFASA-N
MW326.36 g/mol
LogP1.56
Rot. Bonds5

About 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde

5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde (PubChem CID 121381447) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde
PubChem CID121381447
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde
SMILES[H]/N=C(\c1ccc2c(c1)CN(C=O)O2)c1c(N)ncnc1NC(C)C
InChIInChI=1S/C16H18N6O2/c1-9(2)21-16-13(15(18)19-7-20-16)14(17)10-3-4-12-11(5-10)6-22(8-23)24-12/h3-5,7-9,17H,6H2,1-2H3,(H3,18,19,20,21)/b17-14+
InChIKeyBEHGQGAWLDZDHC-SAPNQHFASA-N
XLogP1.56
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde 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

methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate
CID 129019222
5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-6-fluoro-2,3-dihydroindole-1-carbaldehyde
CID 178092655
2-[1-[[6-amino-5-(1,3-benzodioxole-5-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-cyclobutyl-5-fluoroquinazolin-4-one
CID 146663041
(Z)-2-[4-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2H-pyridin-1-yl]-3-(methylideneamino)prop-2-enal
CID 178092685
2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-1H-indol-6-ol
CID 155199618
1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 123457888
5-(6-ethoxynaphthalene-2-carboximidoyl)-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 145130112
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670
2-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-4-chloro-1H-indol-5-ol
CID 138706188
5-(6-methoxy-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 136593338
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 144832479

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde?
The IUPAC name of 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde (CID 121381447) is 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde.
What is the SMILES notation for 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde?
The canonical SMILES for 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde is [H]/N=C(\c1ccc2c(c1)CN(C=O)O2)c1c(N)ncnc1NC(C)C.
What is the InChIKey of 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde?
The InChIKey is BEHGQGAWLDZDHC-SAPNQHFASA-N. The full InChI is InChI=1S/C16H18N6O2/c1-9(2)21-16-13(15(18)19-7-20-16)14(17)10-3-4-12-11(5-10)6-22(8-23)24-12/h3-5,7-9,17H,6H2,1-2H3,(H3,18,19,20,21)/b17-14+.
What are the key properties of 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde?
5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde has a molecular weight of 326.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-3H-1,2-benzoxazole-2-carbaldehyde is sourced from PubChem (CID 121381447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).