6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine

C19H17ClN4O3 — CID 112878235

IUPAC6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1Nc1cc(Nc2ccc3c(c2)OCO3)nc(C)n1
InChIInChI=1S/C19H17ClN4O3/c1-11-21-18(23-13-4-6-16-17(8-13)27-10-26-16)9-19(22-11)24-14-7-12(20)3-5-15(14)25-2/h3-9H,10H2,1-2H3,(H2,21,22,23,24)
InChIKeyJSSJLBZCDLXOTE-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.66
Rot. Bonds5

About 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine (PubChem CID 112878235) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
PubChem CID112878235
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1Nc1cc(Nc2ccc3c(c2)OCO3)nc(C)n1
InChIInChI=1S/C19H17ClN4O3/c1-11-21-18(23-13-4-6-16-17(8-13)27-10-26-16)9-19(22-11)24-14-7-12(20)3-5-15(14)25-2/h3-9H,10H2,1-2H3,(H2,21,22,23,24)
InChIKeyJSSJLBZCDLXOTE-UHFFFAOYSA-N
XLogP4.66
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878306
6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878661
4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine
CID 112878098
4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877874
4-N-(5-chloro-2-methoxyphenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876894
4-N-(1,3-benzodioxol-5-yl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80759901
6-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-methoxyphenyl)pyridazine-3-carboxamide
CID 109129115
6-N-(5-chloro-2-methoxyphenyl)-4-N-cyclopropyl-2-methylpyrimidine-4,6-diamine
CID 112867563
5-N-(5-chloro-2-methoxyphenyl)-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112966913
3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878241
4-N-(5-chloro-2-methoxyphenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 80762755
4-N-(5-chloro-2-methoxyphenyl)-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112868148

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine (CID 112878235) is 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine is COc1ccc(Cl)cc1Nc1cc(Nc2ccc3c(c2)OCO3)nc(C)n1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine?
The InChIKey is JSSJLBZCDLXOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-11-21-18(23-13-4-6-16-17(8-13)27-10-26-16)9-19(22-11)24-14-7-12(20)3-5-15(14)25-2/h3-9H,10H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine has a molecular weight of 384.82 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 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-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112878235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).