N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide

C12H10N6O2 — CID 138740832

IUPACN-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide
SMILESNc1ncnc(N)c1NC(=O)c1nc2ccccc2o1
InChIInChI=1S/C12H10N6O2/c13-9-8(10(14)16-5-15-9)18-11(19)12-17-6-3-1-2-4-7(6)20-12/h1-5H,(H,18,19)(H4,13,14,15,16)
InChIKeyKBLXODITLVFYNU-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.03
Rot. Bonds2

About N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide

N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide (PubChem CID 138740832) has the molecular formula C12H10N6O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide
PubChem CID138740832
Molecular FormulaC12H10N6O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC NameN-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide
SMILESNc1ncnc(N)c1NC(=O)c1nc2ccccc2o1
InChIInChI=1S/C12H10N6O2/c13-9-8(10(14)16-5-15-9)18-11(19)12-17-6-3-1-2-4-7(6)20-12/h1-5H,(H,18,19)(H4,13,14,15,16)
InChIKeyKBLXODITLVFYNU-UHFFFAOYSA-N
XLogP1.03
TPSA132.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzoxazole-2-carboxamide
CID 167957891
N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide
CID 155671130
N-(2,2-dimethoxyethyl)-1,3-benzoxazole-2-carboxamide
CID 15441221
N-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutyl]-1,3-benzoxazole-2-carboxamide
CID 69484464
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
CID 173180639
2-(1,3-benzoxazole-2-carbonylamino)-4-(2-fluorophenyl)thiophene-3-carboxylic acid
CID 70239663
N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1,3-benzoxazole-2-carboxamide
CID 44916427
2,2-bis(1,3-benzoxazol-2-yl)ethenol
CID 135451442
N-sulfanyloxy-1,3-benzoxazole-2-carbothioamide
CID 88578611
1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 12701949
(Z)-2-(1,3-benzoxazol-2-yl)-3-hydroxyprop-2-enal
CID 2735197

Frequently Asked Questions

What is the IUPAC name of N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide (CID 138740832) is N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide is Nc1ncnc(N)c1NC(=O)c1nc2ccccc2o1.
What is the InChIKey of N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide?
The InChIKey is KBLXODITLVFYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2/c13-9-8(10(14)16-5-15-9)18-11(19)12-17-6-3-1-2-4-7(6)20-12/h1-5H,(H,18,19)(H4,13,14,15,16).
What are the key properties of N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide?
N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide has a molecular weight of 270.25 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 138740832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).