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

C18H13ClFN3O2 — CID 46172990

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine
SMILESFc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIInChI=1S/C18H13ClFN3O2/c19-13-7-11(1-3-14(13)20)9-22-17-5-6-21-18(23-17)12-2-4-15-16(8-12)25-10-24-15/h1-8H,9-10H2,(H,21,22,23)
InChIKeyKYCFTFONAZXNFF-UHFFFAOYSA-N
MW357.77 g/mol
LogP4.28
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine (PubChem CID 46172990) has the molecular formula C18H13ClFN3O2 and a molecular weight of 357.77 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine
PubChem CID46172990
Molecular FormulaC18H13ClFN3O2
Molecular Weight357.77 g/mol
Exact Mass357.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine
SMILESFc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIInChI=1S/C18H13ClFN3O2/c19-13-7-11(1-3-14(13)20)9-22-17-5-6-21-18(23-17)12-2-4-15-16(8-12)25-10-24-15/h1-8H,9-10H2,(H,21,22,23)
InChIKeyKYCFTFONAZXNFF-UHFFFAOYSA-N
XLogP4.28
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine (CID 46172990) is 2-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine is Fc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine?
The InChIKey is KYCFTFONAZXNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O2/c19-13-7-11(1-3-14(13)20)9-22-17-5-6-21-18(23-17)12-2-4-15-16(8-12)25-10-24-15/h1-8H,9-10H2,(H,21,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine?
2-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine has a molecular weight of 357.77 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 46172990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).