6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine

C18H22N4O2 — CID 112856206

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine
SMILESc1nc(NCc2ccc3c(c2)OCO3)cc(NC2CCCCC2)n1
InChIInChI=1S/C18H22N4O2/c1-2-4-14(5-3-1)22-18-9-17(20-11-21-18)19-10-13-6-7-15-16(8-13)24-12-23-15/h6-9,11,14H,1-5,10,12H2,(H2,19,20,21,22)
InChIKeySMCFOZPOPGWWBU-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.56
Rot. Bonds5

About 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine (PubChem CID 112856206) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine
PubChem CID112856206
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine
SMILESc1nc(NCc2ccc3c(c2)OCO3)cc(NC2CCCCC2)n1
InChIInChI=1S/C18H22N4O2/c1-2-4-14(5-3-1)22-18-9-17(20-11-21-18)19-10-13-6-7-15-16(8-13)24-12-23-15/h6-9,11,14H,1-5,10,12H2,(H2,19,20,21,22)
InChIKeySMCFOZPOPGWWBU-UHFFFAOYSA-N
XLogP3.56
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109349324
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
4-N-cyclohexyl-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112856201
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
4-N-cycloheptyl-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859063
N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 112860441
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 112860429
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
CID 112860359
6-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyridazine-3-carboxamide
CID 109113004
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939317

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine (CID 112856206) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine is c1nc(NCc2ccc3c(c2)OCO3)cc(NC2CCCCC2)n1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine?
The InChIKey is SMCFOZPOPGWWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-2-4-14(5-3-1)22-18-9-17(20-11-21-18)19-10-13-6-7-15-16(8-13)24-12-23-15/h6-9,11,14H,1-5,10,12H2,(H2,19,20,21,22).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine has a molecular weight of 326.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclohexylpyrimidine-4,6-diamine is sourced from PubChem (CID 112856206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).