N-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine

C13H13ClFN3 — CID 19103998

IUPACN-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine
SMILESCC(F)c1ncnc(NCc2ccccc2)c1Cl
InChIInChI=1S/C13H13ClFN3/c1-9(15)12-11(14)13(18-8-17-12)16-7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,16,17,18)
InChIKeyZXAOIWIEBMDVTN-UHFFFAOYSA-N
MW265.72 g/mol
LogP3.77
Rot. Bonds4

About N-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine

N-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine (PubChem CID 19103998) has the molecular formula C13H13ClFN3 and a molecular weight of 265.72 g/mol. Its IUPAC name is N-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine
PubChem CID19103998
Molecular FormulaC13H13ClFN3
Molecular Weight265.72 g/mol
Exact Mass265.08
IUPAC NameN-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine
SMILESCC(F)c1ncnc(NCc2ccccc2)c1Cl
InChIInChI=1S/C13H13ClFN3/c1-9(15)12-11(14)13(18-8-17-12)16-7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,16,17,18)
InChIKeyZXAOIWIEBMDVTN-UHFFFAOYSA-N
XLogP3.77
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine?
The IUPAC name of N-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine (CID 19103998) is N-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine?
The canonical SMILES for N-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine is CC(F)c1ncnc(NCc2ccccc2)c1Cl.
What is the InChIKey of N-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine?
The InChIKey is ZXAOIWIEBMDVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3/c1-9(15)12-11(14)13(18-8-17-12)16-7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,16,17,18).
What are the key properties of N-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine?
N-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine has a molecular weight of 265.72 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-6-(1-fluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 19103998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).