6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine

C17H21N5O2 — CID 22542049

IUPAC6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc3c(c2)OCO3)ncnc1NC1CCCCC1
InChIInChI=1S/C17H21N5O2/c18-15-16(21-11-4-2-1-3-5-11)19-9-20-17(15)22-12-6-7-13-14(8-12)24-10-23-13/h6-9,11H,1-5,10,18H2,(H2,19,20,21,22)
InChIKeyOCXOBCDPWGEKJW-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.28
Rot. Bonds4

About 6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine

6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine (PubChem CID 22542049) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
PubChem CID22542049
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc3c(c2)OCO3)ncnc1NC1CCCCC1
InChIInChI=1S/C17H21N5O2/c18-15-16(21-11-4-2-1-3-5-11)19-9-20-17(15)22-12-6-7-13-14(8-12)24-10-23-13/h6-9,11H,1-5,10,18H2,(H2,19,20,21,22)
InChIKeyOCXOBCDPWGEKJW-UHFFFAOYSA-N
XLogP3.28
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
6-cyclohexyloxy-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5-diamine
CID 19146561
4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206
6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
CID 19135885
4-N-(1,3-benzodioxol-5-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 22542184
6-N-cycloheptyl-4-N-cyclopentylpyrimidine-4,5,6-triamine
CID 19153951
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
CID 22540413
4-N-cyclopentyl-6-N-phenylpyrimidine-4,5,6-triamine
CID 19147747
4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542150
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22542025
4-N-cycloheptyl-6-N-(4-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149168
6-N-(1,3-benzodioxol-5-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542032

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine (CID 22542049) is 6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine is Nc1c(Nc2ccc3c(c2)OCO3)ncnc1NC1CCCCC1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine?
The InChIKey is OCXOBCDPWGEKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c18-15-16(21-11-4-2-1-3-5-11)19-9-20-17(15)22-12-6-7-13-14(8-12)24-10-23-13/h6-9,11H,1-5,10,18H2,(H2,19,20,21,22).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine?
6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine has a molecular weight of 327.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 22542049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).