(2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

C18H21ClFN5O — CID 121031840

IUPAC(2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1cc(N(C)C)nc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)n1
InChIInChI=1S/C18H21ClFN5O/c1-12-10-16(23(2)3)22-18(21-12)25-8-6-24(7-9-25)17(26)14-5-4-13(20)11-15(14)19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGIRXNKDGKDHOCH-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.61
Rot. Bonds3

About (2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 121031840) has the molecular formula C18H21ClFN5O and a molecular weight of 377.85 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID121031840
Molecular FormulaC18H21ClFN5O
Molecular Weight377.85 g/mol
Exact Mass377.14
IUPAC Name(2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1cc(N(C)C)nc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)n1
InChIInChI=1S/C18H21ClFN5O/c1-12-10-16(23(2)3)22-18(21-12)25-8-6-24(7-9-25)17(26)14-5-4-13(20)11-15(14)19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGIRXNKDGKDHOCH-UHFFFAOYSA-N
XLogP2.61
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 121031867
[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 121031770
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
CID 121031818
1-[4-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]phenyl]ethanone
CID 122332892
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 18566518
[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122332746
(2-chloro-4-fluorophenyl)-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 133469270
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
(3-bromophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 22585317
2-(4-chlorophenyl)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031971
(2,4-dichlorophenyl)-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047592
(2,4-dichlorophenyl)-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 122340188

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone (CID 121031840) is (2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is Cc1cc(N(C)C)nc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)n1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is GIRXNKDGKDHOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O/c1-12-10-16(23(2)3)22-18(21-12)25-8-6-24(7-9-25)17(26)14-5-4-13(20)11-15(14)19/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 377.85 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 121031840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).