[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C17H19F2N5O — CID 109302672

IUPAC[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccnc(Nc3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C17H19F2N5O/c1-2-23-7-9-24(10-8-23)16(25)15-5-6-20-17(22-15)21-12-3-4-13(18)14(19)11-12/h3-6,11H,2,7-10H2,1H3,(H,20,21,22)
InChIKeyNMNYDAQMXUOMOE-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.28
Rot. Bonds4

About [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 109302672) has the molecular formula C17H19F2N5O and a molecular weight of 347.37 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID109302672
Molecular FormulaC17H19F2N5O
Molecular Weight347.37 g/mol
Exact Mass347.16
IUPAC Name[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccnc(Nc3ccc(F)c(F)c3)n2)CC1
InChIInChI=1S/C17H19F2N5O/c1-2-23-7-9-24(10-8-23)16(25)15-5-6-20-17(22-15)21-12-3-4-13(18)14(19)11-12/h3-6,11H,2,7-10H2,1H3,(H,20,21,22)
InChIKeyNMNYDAQMXUOMOE-UHFFFAOYSA-N
XLogP2.28
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethylpiperazin-1-yl)-[2-(4-methylanilino)pyrimidin-4-yl]methanone
CID 109302586
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302620
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310691
[2-[4-(dimethylamino)anilino]pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302642
[5-(3,4-difluoroanilino)-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 109186753
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109310067
[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302591
[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109326229
[2-(cyclopropylamino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109295535
[2-(butan-2-ylamino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109297095
(4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109302632
(4-ethylpiperazin-1-yl)-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]methanone
CID 109302541

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 109302672) is [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccnc(Nc3ccc(F)c(F)c3)n2)CC1.
What is the InChIKey of [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is NMNYDAQMXUOMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O/c1-2-23-7-9-24(10-8-23)16(25)15-5-6-20-17(22-15)21-12-3-4-13(18)14(19)11-12/h3-6,11H,2,7-10H2,1H3,(H,20,21,22).
What are the key properties of [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 347.37 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 109302672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).