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

C21H22N4O3 — CID 112931070

IUPAC4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc3c(c2)OCO3)nc(Nc2ccccc2OC(C)C)n1
InChIInChI=1S/C21H22N4O3/c1-13(2)28-17-7-5-4-6-16(17)24-21-22-14(3)10-20(25-21)23-15-8-9-18-19(11-15)27-12-26-18/h4-11,13H,12H2,1-3H3,(H2,22,23,24,25)
InChIKeyKZSKSRGBSNEQJG-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.79
Rot. Bonds6

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

4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112931070) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
PubChem CID112931070
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc3c(c2)OCO3)nc(Nc2ccccc2OC(C)C)n1
InChIInChI=1S/C21H22N4O3/c1-13(2)28-17-7-5-4-6-16(17)24-21-22-14(3)10-20(25-21)23-15-8-9-18-19(11-15)27-12-26-18/h4-11,13H,12H2,1-3H3,(H2,22,23,24,25)
InChIKeyKZSKSRGBSNEQJG-UHFFFAOYSA-N
XLogP4.79
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112931121
6-methyl-4-N-phenyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112926836
methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931596
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929343
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930801
methyl 4-[[6-methyl-2-(2-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112931067
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932015
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878306
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932017
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932026
methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931597
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918738

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine (CID 112931070) is 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ccc3c(c2)OCO3)nc(Nc2ccccc2OC(C)C)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is KZSKSRGBSNEQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13(2)28-17-7-5-4-6-16(17)24-21-22-14(3)10-20(25-21)23-15-8-9-18-19(11-15)27-12-26-18/h4-11,13H,12H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 378.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112931070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).