2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine

C17H13ClN4O2 — CID 46172989

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine
SMILESClc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIInChI=1S/C17H13ClN4O2/c18-15-4-1-11(8-20-15)9-21-16-5-6-19-17(22-16)12-2-3-13-14(7-12)24-10-23-13/h1-8H,9-10H2,(H,19,21,22)
InChIKeyCGZZTYTWIWNGSH-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.53
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine

2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine (PubChem CID 46172989) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine
PubChem CID46172989
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine
SMILESClc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIInChI=1S/C17H13ClN4O2/c18-15-4-1-11(8-20-15)9-21-16-5-6-19-17(22-16)12-2-3-13-14(7-12)24-10-23-13/h1-8H,9-10H2,(H,19,21,22)
InChIKeyCGZZTYTWIWNGSH-UHFFFAOYSA-N
XLogP3.53
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine (CID 46172989) is 2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine is Clc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cn1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine?
The InChIKey is CGZZTYTWIWNGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c18-15-4-1-11(8-20-15)9-21-16-5-6-19-17(22-16)12-2-3-13-14(7-12)24-10-23-13/h1-8H,9-10H2,(H,19,21,22).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine?
2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine has a molecular weight of 340.77 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 46172989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).