6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine

C22H24N4O2 — CID 112860391

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine
SMILESCc1cccc(C(C)C)c1Nc1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C22H24N4O2/c1-14(2)17-6-4-5-15(3)22(17)26-21-10-20(24-12-25-21)23-11-16-7-8-18-19(9-16)28-13-27-18/h4-10,12,14H,11,13H2,1-3H3,(H2,23,24,25,26)
InChIKeyJKMSFGKGTYEMHD-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.99
Rot. Bonds6

About 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 112860391) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine
PubChem CID112860391
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine
SMILESCc1cccc(C(C)C)c1Nc1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C22H24N4O2/c1-14(2)17-6-4-5-15(3)22(17)26-21-10-20(24-12-25-21)23-11-16-7-8-18-19(9-16)28-13-27-18/h4-10,12,14H,11,13H2,1-3H3,(H2,23,24,25,26)
InChIKeyJKMSFGKGTYEMHD-UHFFFAOYSA-N
XLogP4.99
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine
CID 112860401
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112860414
6-N-(3-methoxypropyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112856928
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 112860429
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108947213
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 112860441
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
6-N-benzyl-4-N-(2,6-dimethylphenyl)pyrimidine-4,6-diamine
CID 112858793
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112860419
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918816

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine (CID 112860391) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine is Cc1cccc(C(C)C)c1Nc1cc(NCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is JKMSFGKGTYEMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-14(2)17-6-4-5-15(3)22(17)26-21-10-20(24-12-25-21)23-11-16-7-8-18-19(9-16)28-13-27-18/h4-10,12,14H,11,13H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 376.46 g/mol, XLogP of 4.99, 6 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-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112860391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).