4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide

C18H21ClFN5O — CID 56658787

IUPAC4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C18H21ClFN5O/c1-23(2)18(26)25-7-5-24(6-8-25)17(13-10-21-12-22-11-13)15-4-3-14(19)9-16(15)20/h3-4,9-12,17H,5-8H2,1-2H3
InChIKeySJJVAXMSZLVBMY-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.66
Rot. Bonds3

About 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide

4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 56658787) has the molecular formula C18H21ClFN5O and a molecular weight of 377.85 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID56658787
Molecular FormulaC18H21ClFN5O
Molecular Weight377.85 g/mol
Exact Mass377.14
IUPAC Name4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C18H21ClFN5O/c1-23(2)18(26)25-7-5-24(6-8-25)17(13-10-21-12-22-11-13)15-4-3-14(19)9-16(15)20/h3-4,9-12,17H,5-8H2,1-2H3
InChIKeySJJVAXMSZLVBMY-UHFFFAOYSA-N
XLogP2.66
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide (CID 56658787) is 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is SJJVAXMSZLVBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O/c1-23(2)18(26)25-7-5-24(6-8-25)17(13-10-21-12-22-11-13)15-4-3-14(19)9-16(15)20/h3-4,9-12,17H,5-8H2,1-2H3.
What are the key properties of 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 377.85 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 56658787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).