3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile

C10H13ClN4 — CID 80943703

IUPAC3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile
SMILESCCc1nc(Cl)cc(N(C)CCC#N)n1
InChIInChI=1S/C10H13ClN4/c1-3-9-13-8(11)7-10(14-9)15(2)6-4-5-12/h7H,3-4,6H2,1-2H3
InChIKeyYUYVJMFCSRPINQ-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.04
Rot. Bonds4

About 3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile

3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile (PubChem CID 80943703) has the molecular formula C10H13ClN4 and a molecular weight of 224.69 g/mol. Its IUPAC name is 3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile
PubChem CID80943703
Molecular FormulaC10H13ClN4
Molecular Weight224.69 g/mol
Exact Mass224.08
IUPAC Name3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile
SMILESCCc1nc(Cl)cc(N(C)CCC#N)n1
InChIInChI=1S/C10H13ClN4/c1-3-9-13-8(11)7-10(14-9)15(2)6-4-5-12/h7H,3-4,6H2,1-2H3
InChIKeyYUYVJMFCSRPINQ-UHFFFAOYSA-N
XLogP2.04
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile (CID 80943703) is 3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile is CCc1nc(Cl)cc(N(C)CCC#N)n1.
What is the InChIKey of 3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile?
The InChIKey is YUYVJMFCSRPINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4/c1-3-9-13-8(11)7-10(14-9)15(2)6-4-5-12/h7H,3-4,6H2,1-2H3.
What are the key properties of 3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile?
3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile has a molecular weight of 224.69 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-ethylpyrimidin-4-yl)-methylamino]propanenitrile is sourced from PubChem (CID 80943703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).