4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide

C18H22ClN5O — CID 162648118

IUPAC4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)c1ccccc1NC(=O)N1CCN(c2ccnc(Cl)n2)CC1
InChIInChI=1S/C18H22ClN5O/c1-13(2)14-5-3-4-6-15(14)21-18(25)24-11-9-23(10-12-24)16-7-8-20-17(19)22-16/h3-8,13H,9-12H2,1-2H3,(H,21,25)
InChIKeyIREQAQROLYGFJC-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.61
Rot. Bonds3

About 4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide

4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 162648118) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide
PubChem CID162648118
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCC(C)c1ccccc1NC(=O)N1CCN(c2ccnc(Cl)n2)CC1
InChIInChI=1S/C18H22ClN5O/c1-13(2)14-5-3-4-6-15(14)21-18(25)24-11-9-23(10-12-24)16-7-8-20-17(19)22-16/h3-8,13H,9-12H2,1-2H3,(H,21,25)
InChIKeyIREQAQROLYGFJC-UHFFFAOYSA-N
XLogP3.61
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide (CID 162648118) is 4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide is CC(C)c1ccccc1NC(=O)N1CCN(c2ccnc(Cl)n2)CC1.
What is the InChIKey of 4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide?
The InChIKey is IREQAQROLYGFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c1-13(2)14-5-3-4-6-15(14)21-18(25)24-11-9-23(10-12-24)16-7-8-20-17(19)22-16/h3-8,13H,9-12H2,1-2H3,(H,21,25).
What are the key properties of 4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide?
4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 359.86 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrimidin-4-yl)-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 162648118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).