[4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate

C14H19ClN4O3 — CID 174622337

IUPAC[4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(C(=O)c2cc(Cl)ncn2)CC1
InChIInChI=1S/C14H19ClN4O3/c1-14(2,3)13(21)22-19-6-4-18(5-7-19)12(20)10-8-11(15)17-9-16-10/h8-9H,4-7H2,1-3H3
InChIKeyKFQOBQVQKPHKCF-UHFFFAOYSA-N
MW326.78 g/mol
LogP1.39
Rot. Bonds2

About [4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate

[4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174622337) has the molecular formula C14H19ClN4O3 and a molecular weight of 326.78 g/mol. Its IUPAC name is [4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174622337
Molecular FormulaC14H19ClN4O3
Molecular Weight326.78 g/mol
Exact Mass326.11
IUPAC Name[4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(C(=O)c2cc(Cl)ncn2)CC1
InChIInChI=1S/C14H19ClN4O3/c1-14(2,3)13(21)22-19-6-4-18(5-7-19)12(20)10-8-11(15)17-9-16-10/h8-9H,4-7H2,1-3H3
InChIKeyKFQOBQVQKPHKCF-UHFFFAOYSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate (CID 174622337) is [4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(C(=O)c2cc(Cl)ncn2)CC1.
What is the InChIKey of [4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is KFQOBQVQKPHKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O3/c1-14(2,3)13(21)22-19-6-4-18(5-7-19)12(20)10-8-11(15)17-9-16-10/h8-9H,4-7H2,1-3H3.
What are the key properties of [4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate?
[4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 326.78 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloropyrimidine-4-carbonyl)piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174622337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).