4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide

C12H16ClN5O2 — CID 134791352

IUPAC4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2cc(Cl)ncn2)C(=O)C1
InChIInChI=1S/C12H16ClN5O2/c1-8(2)16-12(20)17-3-4-18(11(19)6-17)10-5-9(13)14-7-15-10/h5,7-8H,3-4,6H2,1-2H3,(H,16,20)
InChIKeyZDFCJOZXBQWUKE-UHFFFAOYSA-N
MW297.75 g/mol
LogP0.90
Rot. Bonds2

About 4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide

4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 134791352) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is 4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID134791352
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2cc(Cl)ncn2)C(=O)C1
InChIInChI=1S/C12H16ClN5O2/c1-8(2)16-12(20)17-3-4-18(11(19)6-17)10-5-9(13)14-7-15-10/h5,7-8H,3-4,6H2,1-2H3,(H,16,20)
InChIKeyZDFCJOZXBQWUKE-UHFFFAOYSA-N
XLogP0.90
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide (CID 134791352) is 4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(c2cc(Cl)ncn2)C(=O)C1.
What is the InChIKey of 4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is ZDFCJOZXBQWUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-8(2)16-12(20)17-3-4-18(11(19)6-17)10-5-9(13)14-7-15-10/h5,7-8H,3-4,6H2,1-2H3,(H,16,20).
What are the key properties of 4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide?
4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 297.75 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloropyrimidin-4-yl)-3-oxo-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 134791352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).