1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

C16H18ClN5O — CID 67508806

IUPAC1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(Cl)c(-c3ncccc3C)n2)CC1
InChIInChI=1S/C16H18ClN5O/c1-11-4-3-5-18-14(11)15-13(17)10-19-16(20-15)22-8-6-21(7-9-22)12(2)23/h3-5,10H,6-9H2,1-2H3
InChIKeyAUBAJHCPAARUOG-UHFFFAOYSA-N
MW331.81 g/mol
LogP2.17
Rot. Bonds2

About 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 67508806) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID67508806
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(Cl)c(-c3ncccc3C)n2)CC1
InChIInChI=1S/C16H18ClN5O/c1-11-4-3-5-18-14(11)15-13(17)10-19-16(20-15)22-8-6-21(7-9-22)12(2)23/h3-5,10H,6-9H2,1-2H3
InChIKeyAUBAJHCPAARUOG-UHFFFAOYSA-N
XLogP2.17
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 67508806) is 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncc(Cl)c(-c3ncccc3C)n2)CC1.
What is the InChIKey of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is AUBAJHCPAARUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-11-4-3-5-18-14(11)15-13(17)10-19-16(20-15)22-8-6-21(7-9-22)12(2)23/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 331.81 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-4-(3-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 67508806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).