[2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C17H20BrN5O — CID 109302620

IUPAC[2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccnc(Nc3ccc(Br)cc3)n2)CC1
InChIInChI=1S/C17H20BrN5O/c1-2-22-9-11-23(12-10-22)16(24)15-7-8-19-17(21-15)20-14-5-3-13(18)4-6-14/h3-8H,2,9-12H2,1H3,(H,19,20,21)
InChIKeySPHBEWPESKIPJW-UHFFFAOYSA-N
MW390.29 g/mol
LogP2.76
Rot. Bonds4

About [2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 109302620) has the molecular formula C17H20BrN5O and a molecular weight of 390.29 g/mol. Its IUPAC name is [2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID109302620
Molecular FormulaC17H20BrN5O
Molecular Weight390.29 g/mol
Exact Mass389.09
IUPAC Name[2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccnc(Nc3ccc(Br)cc3)n2)CC1
InChIInChI=1S/C17H20BrN5O/c1-2-22-9-11-23(12-10-22)16(24)15-7-8-19-17(21-15)20-14-5-3-13(18)4-6-14/h3-8H,2,9-12H2,1H3,(H,19,20,21)
InChIKeySPHBEWPESKIPJW-UHFFFAOYSA-N
XLogP2.76
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 52.76
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-methylpiperazin-1-yl)methanone
CID 109302300
[2-[4-(dimethylamino)anilino]pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302642
[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297774
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302672
[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
[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302591
(4-ethylpiperazin-1-yl)-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]methanone
CID 109302541
4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302900
ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109303228
(4-ethylpiperazin-1-yl)-[2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]methanone
CID 109302632

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 109302620) is [2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccnc(Nc3ccc(Br)cc3)n2)CC1.
What is the InChIKey of [2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is SPHBEWPESKIPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O/c1-2-22-9-11-23(12-10-22)16(24)15-7-8-19-17(21-15)20-14-5-3-13(18)4-6-14/h3-8H,2,9-12H2,1H3,(H,19,20,21).
What are the key properties of [2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 390.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 109302620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).