N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide

C20H24N4O3 — CID 109349324

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(NC2CCCCCC2)ncn1
InChIInChI=1S/C20H24N4O3/c25-20(21-11-14-7-8-17-18(9-14)27-13-26-17)16-10-19(23-12-22-16)24-15-5-3-1-2-4-6-15/h7-10,12,15H,1-6,11,13H2,(H,21,25)(H,22,23,24)
InChIKeyIIYVQABZCFYAIL-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.27
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide (PubChem CID 109349324) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide
PubChem CID109349324
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(NC2CCCCCC2)ncn1
InChIInChI=1S/C20H24N4O3/c25-20(21-11-14-7-8-17-18(9-14)27-13-26-17)16-10-19(23-12-22-16)24-15-5-3-1-2-4-6-15/h7-10,12,15H,1-6,11,13H2,(H,21,25)(H,22,23,24)
InChIKeyIIYVQABZCFYAIL-UHFFFAOYSA-N
XLogP3.27
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-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-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338668
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine
CID 112856206
6-(cyclohexylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109341832
6-(cyclohexylamino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109341823
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 10224224
6-(cyclopentylamino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109341214
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349139
6-(cyclopropylamino)-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109339048
6-(cyclohexylamino)-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109341836
6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
CID 109349254
N-[2-(4-chlorophenyl)ethyl]-6-(cyclopentylamino)pyrimidine-4-carboxamide
CID 109341245
N-cyclohexyl-6-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109341807

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide (CID 109349324) is N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(NC2CCCCCC2)ncn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide?
The InChIKey is IIYVQABZCFYAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-20(21-11-14-7-8-17-18(9-14)27-13-26-17)16-10-19(23-12-22-16)24-15-5-3-1-2-4-6-15/h7-10,12,15H,1-6,11,13H2,(H,21,25)(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109349324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).