2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide

C19H22N4O3 — CID 109298799

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide
SMILESO=C(NC1CCCCC1)c1ccnc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H22N4O3/c24-18(22-14-4-2-1-3-5-14)15-8-9-20-19(23-15)21-11-13-6-7-16-17(10-13)26-12-25-16/h6-10,14H,1-5,11-12H2,(H,22,24)(H,20,21,23)
InChIKeyLDNCGOAWQSLJPY-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.88
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide (PubChem CID 109298799) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide
PubChem CID109298799
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide
SMILESO=C(NC1CCCCC1)c1ccnc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H22N4O3/c24-18(22-14-4-2-1-3-5-14)15-8-9-20-19(23-15)21-11-13-6-7-16-17(10-13)26-12-25-16/h6-10,14H,1-5,11-12H2,(H,22,24)(H,20,21,23)
InChIKeyLDNCGOAWQSLJPY-UHFFFAOYSA-N
XLogP2.88
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-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

N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
6-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyridazine-3-carboxamide
CID 109113004
5-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopentylpyrazine-2-carboxamide
CID 109273911
N-cycloheptyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307486
2-(benzylamino)-N-cycloheptylpyrimidine-4-carboxamide
CID 109303634
N-cyclopentyl-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109298065
5-(1,3-benzodioxol-5-ylmethylamino)-N-cyclopropylpyridine-2-carboxamide
CID 109179867
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299158
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109306600
2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109304850
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307571
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304554

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide (CID 109298799) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide is O=C(NC1CCCCC1)c1ccnc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide?
The InChIKey is LDNCGOAWQSLJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-18(22-14-4-2-1-3-5-14)15-8-9-20-19(23-15)21-11-13-6-7-16-17(10-13)26-12-25-16/h6-10,14H,1-5,11-12H2,(H,22,24)(H,20,21,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide is sourced from PubChem (CID 109298799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).