2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine

C15H16ClN3O2 — CID 62202057

IUPAC2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine
SMILESCCCNc1cc(C)nc(-c2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C15H16ClN3O2/c1-3-4-17-13-5-9(2)18-15(19-13)10-6-11(16)14-12(7-10)20-8-21-14/h5-7H,3-4,8H2,1-2H3,(H,17,18,19)
InChIKeyWXHNFKGVPJZKOG-UHFFFAOYSA-N
MW305.77 g/mol
LogP3.66
Rot. Bonds4

About 2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine

2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine (PubChem CID 62202057) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine
PubChem CID62202057
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine
SMILESCCCNc1cc(C)nc(-c2cc(Cl)c3c(c2)OCO3)n1
InChIInChI=1S/C15H16ClN3O2/c1-3-4-17-13-5-9(2)18-15(19-13)10-6-11(16)14-12(7-10)20-8-21-14/h5-7H,3-4,8H2,1-2H3,(H,17,18,19)
InChIKeyWXHNFKGVPJZKOG-UHFFFAOYSA-N
XLogP3.66
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-chloro-1,3-benzodioxol-5-yl)-6-methylpyrimidin-4-amine
CID 55063355
[2-(7-chloro-1,3-benzodioxol-5-yl)-6-propylpyrimidin-4-yl]hydrazine
CID 62251286
2-chloro-4-[4-methyl-6-(propylamino)pyrimidin-2-yl]phenol
CID 135978603
6-methyl-N-propyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-amine
CID 62190181
2-(4-tert-butylphenyl)-6-methyl-N-propylpyrimidin-4-amine
CID 63485987
5-bromo-2-(7-chloro-1,3-benzodioxol-5-yl)-6-ethylpyrimidin-4-amine
CID 66296558
6-tert-butyl-2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-amine
CID 62204219
[2-(7-chloro-1,3-benzodioxol-5-yl)pyrimidin-4-yl]hydrazine
CID 62250935
4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine
CID 66312270
6-methyl-2-(4-propan-2-yloxyphenyl)-N-propylpyrimidin-4-amine
CID 63485807
2-(4-bromo-3-fluorophenyl)-6-methyl-N-propylpyrimidin-4-amine
CID 81442424
2-(7-bromo-1,3-benzodioxol-5-yl)-N-methyl-6-propylpyrimidin-4-amine
CID 63479650

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine?
The IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine (CID 62202057) is 2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine?
The canonical SMILES for 2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine is CCCNc1cc(C)nc(-c2cc(Cl)c3c(c2)OCO3)n1.
What is the InChIKey of 2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine?
The InChIKey is WXHNFKGVPJZKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-3-4-17-13-5-9(2)18-15(19-13)10-6-11(16)14-12(7-10)20-8-21-14/h5-7H,3-4,8H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine?
2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine has a molecular weight of 305.77 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 62202057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).