N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine

C15H16ClN3O2 — CID 106194177

IUPACN-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1c(Cl)ncnc1NCc1cccc2c1OCO2
InChIInChI=1S/C15H16ClN3O2/c1-9(2)12-14(16)18-7-19-15(12)17-6-10-4-3-5-11-13(10)21-8-20-11/h3-5,7,9H,6,8H2,1-2H3,(H,17,18,19)
InChIKeyJULFFDZXNDDTKR-UHFFFAOYSA-N
MW305.77 g/mol
LogP3.59
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine

N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine (PubChem CID 106194177) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine
PubChem CID106194177
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1c(Cl)ncnc1NCc1cccc2c1OCO2
InChIInChI=1S/C15H16ClN3O2/c1-9(2)12-14(16)18-7-19-15(12)17-6-10-4-3-5-11-13(10)21-8-20-11/h3-5,7,9H,6,8H2,1-2H3,(H,17,18,19)
InChIKeyJULFFDZXNDDTKR-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine (CID 106194177) is N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine is CC(C)c1c(Cl)ncnc1NCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is JULFFDZXNDDTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-9(2)12-14(16)18-7-19-15(12)17-6-10-4-3-5-11-13(10)21-8-20-11/h3-5,7,9H,6,8H2,1-2H3,(H,17,18,19).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine?
N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine has a molecular weight of 305.77 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 106194177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).