3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide

C18H20FN5O — CID 71960586

IUPAC3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide
SMILESCN1CCN(c2cc(NC(=O)C=Cc3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C18H20FN5O/c1-23-8-10-24(11-9-23)17-12-16(20-13-21-17)22-18(25)7-4-14-2-5-15(19)6-3-14/h2-7,12-13H,8-11H2,1H3,(H,20,21,22,25)
InChIKeyXWVYFUQVOYQQOQ-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.02
Rot. Bonds4

About 3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide

3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide (PubChem CID 71960586) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide
PubChem CID71960586
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide
SMILESCN1CCN(c2cc(NC(=O)C=Cc3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C18H20FN5O/c1-23-8-10-24(11-9-23)17-12-16(20-13-21-17)22-18(25)7-4-14-2-5-15(19)6-3-14/h2-7,12-13H,8-11H2,1H3,(H,20,21,22,25)
InChIKeyXWVYFUQVOYQQOQ-UHFFFAOYSA-N
XLogP2.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide
CID 71794814
(E)-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-pyridin-3-ylprop-2-enamide
CID 90545378
2-fluoro-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543726
1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544036
1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 57465551
1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
CID 90544020
(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122343559
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2-carboxamide
CID 90543989
2-methoxy-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543765
2,4-dimethyl-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543966
2-(2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide
CID 90543826
2,5-dimethyl-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]furan-3-carboxamide
CID 90543838

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide (CID 71960586) is 3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide is CN1CCN(c2cc(NC(=O)C=Cc3ccc(F)cc3)ncn2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide?
The InChIKey is XWVYFUQVOYQQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-23-8-10-24(11-9-23)17-12-16(20-13-21-17)22-18(25)7-4-14-2-5-15(19)6-3-14/h2-7,12-13H,8-11H2,1H3,(H,20,21,22,25).
What are the key properties of 3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide?
3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide has a molecular weight of 341.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide is sourced from PubChem (CID 71960586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).