4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide

C19H22FN5O2 — CID 138988382

IUPAC4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide
SMILESC=CCNC(=O)N1CCN(c2ncnc(-c3ccc(OC)cc3)c2F)CC1
InChIInChI=1S/C19H22FN5O2/c1-3-8-21-19(26)25-11-9-24(10-12-25)18-16(20)17(22-13-23-18)14-4-6-15(27-2)7-5-14/h3-7,13H,1,8-12H2,2H3,(H,21,26)
InChIKeyIYHURHLLRHEEEY-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.31
Rot. Bonds5

About 4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide

4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide (PubChem CID 138988382) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide
PubChem CID138988382
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide
SMILESC=CCNC(=O)N1CCN(c2ncnc(-c3ccc(OC)cc3)c2F)CC1
InChIInChI=1S/C19H22FN5O2/c1-3-8-21-19(26)25-11-9-24(10-12-25)18-16(20)17(22-13-23-18)14-4-6-15(27-2)7-5-14/h3-7,13H,1,8-12H2,2H3,(H,21,26)
InChIKeyIYHURHLLRHEEEY-UHFFFAOYSA-N
XLogP2.31
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide?
The IUPAC name of 4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide (CID 138988382) is 4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide?
The canonical SMILES for 4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide is C=CCNC(=O)N1CCN(c2ncnc(-c3ccc(OC)cc3)c2F)CC1.
What is the InChIKey of 4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide?
The InChIKey is IYHURHLLRHEEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-3-8-21-19(26)25-11-9-24(10-12-25)18-16(20)17(22-13-23-18)14-4-6-15(27-2)7-5-14/h3-7,13H,1,8-12H2,2H3,(H,21,26).
What are the key properties of 4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide?
4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-prop-2-enylpiperazine-1-carboxamide is sourced from PubChem (CID 138988382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).