4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine

C19H17ClN4O3 — CID 112892719

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(NCc3ccc4c(c3)OCO4)n2)cc1Cl
InChIInChI=1S/C19H17ClN4O3/c1-25-15-5-3-13(9-14(15)20)23-19-21-7-6-18(24-19)22-10-12-2-4-16-17(8-12)27-11-26-16/h2-9H,10-11H2,1H3,(H2,21,22,23,24)
InChIKeyMAOAWDUKJMJTSW-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.22
Rot. Bonds6

About 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 112892719) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
PubChem CID112892719
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nccc(NCc3ccc4c(c3)OCO4)n2)cc1Cl
InChIInChI=1S/C19H17ClN4O3/c1-25-15-5-3-13(9-14(15)20)23-19-21-7-6-18(24-19)22-10-12-2-4-16-17(8-12)27-11-26-16/h2-9H,10-11H2,1H3,(H2,21,22,23,24)
InChIKeyMAOAWDUKJMJTSW-UHFFFAOYSA-N
XLogP4.22
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904323
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112892693
4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3713136
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886197
2-N-(3-chloro-4-methoxyphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882580
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112894006
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905279
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112892685
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112897265
2-N-(3-chloro-4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886769
4-N-(1,3-benzodioxol-5-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905311

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine (CID 112892719) is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine is COc1ccc(Nc2nccc(NCc3ccc4c(c3)OCO4)n2)cc1Cl.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is MAOAWDUKJMJTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-25-15-5-3-13(9-14(15)20)23-19-21-7-6-18(24-19)22-10-12-2-4-16-17(8-12)27-11-26-16/h2-9H,10-11H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 384.82 g/mol, XLogP of 4.22, 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-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112892719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).