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

C24H21N5O2 — CID 22542150

IUPAC4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc3c(c2)OCO3)ncnc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N5O2/c25-21-23(28-18-11-12-19-20(13-18)31-15-30-19)26-14-27-24(21)29-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,22H,15,25H2,(H2,26,27,28,29)
InChIKeyJRCCIPFOXUTUNK-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.73
Rot. Bonds6

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

4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine (PubChem CID 22542150) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
PubChem CID22542150
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
SMILESNc1c(Nc2ccc3c(c2)OCO3)ncnc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N5O2/c25-21-23(28-18-11-12-19-20(13-18)31-15-30-19)26-14-27-24(21)29-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,22H,15,25H2,(H2,26,27,28,29)
InChIKeyJRCCIPFOXUTUNK-UHFFFAOYSA-N
XLogP4.73
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.73
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-N-(1,3-benzodioxol-5-yl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542032
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22542025
4-N-benzhydryl-6-N-(4-iodophenyl)pyrimidine-4,5,6-triamine
CID 19148896
4-N-benzhydryl-6-N-(3,5-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22541010
4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206
6-N-(1,3-benzodioxol-5-yl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
CID 22542049
4-N-(1,3-benzodioxol-5-yl)-6-(2-tert-butylhydrazinyl)pyrimidine-4,5-diamine
CID 22542184
4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22542231
4-N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4,5-diamine
CID 22542124
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135035

Frequently Asked Questions

What is the IUPAC name of 4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine (CID 22542150) is 4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine is Nc1c(Nc2ccc3c(c2)OCO3)ncnc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine?
The InChIKey is JRCCIPFOXUTUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c25-21-23(28-18-11-12-19-20(13-18)31-15-30-19)26-14-27-24(21)29-22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,22H,15,25H2,(H2,26,27,28,29).
What are the key properties of 4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine?
4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine has a molecular weight of 411.47 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22542150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).