6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine

C19H17ClN4O2 — CID 112860401

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine
SMILESCc1cc(Cl)ccc1Nc1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C19H17ClN4O2/c1-12-6-14(20)3-4-15(12)24-19-8-18(22-10-23-19)21-9-13-2-5-16-17(7-13)26-11-25-16/h2-8,10H,9,11H2,1H3,(H2,21,22,23,24)
InChIKeyZTNYXYPRFDWPJS-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.52
Rot. Bonds5

About 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine (PubChem CID 112860401) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine
PubChem CID112860401
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine
SMILESCc1cc(Cl)ccc1Nc1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C19H17ClN4O2/c1-12-6-14(20)3-4-15(12)24-19-8-18(22-10-23-19)21-9-13-2-5-16-17(7-13)26-11-25-16/h2-8,10H,9,11H2,1H3,(H2,21,22,23,24)
InChIKeyZTNYXYPRFDWPJS-UHFFFAOYSA-N
XLogP4.52
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.52
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-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 112860441
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 112860429
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112860419
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112860391
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112860414
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
N-(1,3-benzodioxol-5-ylmethyl)-7-chloro-4-methylquinolin-2-amine
CID 23931420
N-(1,3-benzodioxol-5-ylmethyl)pyrimidin-4-amine
CID 62907156
4-N-(5-chloro-2-methylphenyl)-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112860950
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109306658

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine (CID 112860401) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine is Cc1cc(Cl)ccc1Nc1cc(NCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine?
The InChIKey is ZTNYXYPRFDWPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-12-6-14(20)3-4-15(12)24-19-8-18(22-10-23-19)21-9-13-2-5-16-17(7-13)26-11-25-16/h2-8,10H,9,11H2,1H3,(H2,21,22,23,24).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine has a molecular weight of 368.82 g/mol, XLogP of 4.52, 5 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-(4-chloro-2-methylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112860401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).