(2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone

C20H23ClFN5O — CID 121031867

IUPAC(2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCCC2)nc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)n1
InChIInChI=1S/C20H23ClFN5O/c1-14-12-18(25-6-2-3-7-25)24-20(23-14)27-10-8-26(9-11-27)19(28)16-5-4-15(22)13-17(16)21/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyPWDOXFLOFNORBG-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.14
Rot. Bonds3

About (2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 121031867) has the molecular formula C20H23ClFN5O and a molecular weight of 403.89 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID121031867
Molecular FormulaC20H23ClFN5O
Molecular Weight403.89 g/mol
Exact Mass403.16
IUPAC Name(2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCCC2)nc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)n1
InChIInChI=1S/C20H23ClFN5O/c1-14-12-18(25-6-2-3-7-25)24-20(23-14)27-10-8-26(9-11-27)19(28)16-5-4-15(22)13-17(16)21/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyPWDOXFLOFNORBG-UHFFFAOYSA-N
XLogP3.14
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dichlorophenyl)-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047592
(2-chloro-4-fluorophenyl)-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031840
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 121031770
(2,6-difluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 27477480
(2-methylphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047604
(2,4-difluorophenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700346
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
N-(2,4-difluorophenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56699290
(2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 121031900
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
(3,5-dimethylphenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 18566524

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone (CID 121031867) is (2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone is Cc1cc(N2CCCC2)nc(N2CCN(C(=O)c3ccc(F)cc3Cl)CC2)n1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is PWDOXFLOFNORBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN5O/c1-14-12-18(25-6-2-3-7-25)24-20(23-14)27-10-8-26(9-11-27)19(28)16-5-4-15(22)13-17(16)21/h4-5,12-13H,2-3,6-11H2,1H3.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 403.89 g/mol, XLogP of 3.14, 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-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 121031867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).