N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propylpyrimidin-4-amine

C15H16ClN3O2 — CID 106194190

IUPACN-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propylpyrimidin-4-amine
SMILESCCCc1c(Cl)ncnc1NCc1cccc2c1OCO2
InChIInChI=1S/C15H16ClN3O2/c1-2-4-11-14(16)18-8-19-15(11)17-7-10-5-3-6-12-13(10)21-9-20-12/h3,5-6,8H,2,4,7,9H2,1H3,(H,17,18,19)
InChIKeyBBTXURZUNPOFCG-UHFFFAOYSA-N
MW305.77 g/mol
LogP3.42
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propylpyrimidin-4-amine

N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propylpyrimidin-4-amine (PubChem CID 106194190) 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-propylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propylpyrimidin-4-amine
PubChem CID106194190
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propylpyrimidin-4-amine
SMILESCCCc1c(Cl)ncnc1NCc1cccc2c1OCO2
InChIInChI=1S/C15H16ClN3O2/c1-2-4-11-14(16)18-8-19-15(11)17-7-10-5-3-6-12-13(10)21-9-20-12/h3,5-6,8H,2,4,7,9H2,1H3,(H,17,18,19)
InChIKeyBBTXURZUNPOFCG-UHFFFAOYSA-N
XLogP3.42
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.42
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-propylpyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propylpyrimidin-4-amine (CID 106194190) is N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propylpyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propylpyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propylpyrimidin-4-amine is CCCc1c(Cl)ncnc1NCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propylpyrimidin-4-amine?
The InChIKey is BBTXURZUNPOFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-2-4-11-14(16)18-8-19-15(11)17-7-10-5-3-6-12-13(10)21-9-20-12/h3,5-6,8H,2,4,7,9H2,1H3,(H,17,18,19).
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propylpyrimidin-4-amine?
N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-5-propylpyrimidin-4-amine has a molecular weight of 305.77 g/mol, XLogP of 3.42, 5 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-propylpyrimidin-4-amine is sourced from PubChem (CID 106194190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).