3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide

C24H27FN4O2 — CID 123649482

IUPAC3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide
SMILESC=C(C)C1(C)CC(=O)N(Cc2cc(C(=O)NC(C)c3ccccc3)ccc2F)C(N)=N1
InChIInChI=1S/C24H27FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-19-12-18(10-11-20(19)25)22(31)27-16(3)17-8-6-5-7-9-17/h5-12,16H,1,13-14H2,2-4H3,(H2,26,28)(H,27,31)
InChIKeyWHODXPOLRUZISR-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.70
Rot. Bonds6

About 3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide

3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide (PubChem CID 123649482) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide
PubChem CID123649482
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide
SMILESC=C(C)C1(C)CC(=O)N(Cc2cc(C(=O)NC(C)c3ccccc3)ccc2F)C(N)=N1
InChIInChI=1S/C24H27FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-19-12-18(10-11-20(19)25)22(31)27-16(3)17-8-6-5-7-9-17/h5-12,16H,1,13-14H2,2-4H3,(H2,26,28)(H,27,31)
InChIKeyWHODXPOLRUZISR-UHFFFAOYSA-N
XLogP3.70
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 39359588
4-amino-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 55251408
3-[[2-amino-4-methyl-4-(2-methylpropyl)-6-oxo-5H-pyrimidin-1-yl]methyl]-N-[1-(3,5-difluorophenyl)ethyl]-5-fluorobenzamide
CID 78165022
1-benzyl-N-[1-(4-fluorophenyl)ethyl]-2-oxo-3H-indole-5-carboxamide
CID 71840648
3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458852
3-[(2-amino-4-oxo-1,3-diazaspiro[5.5]undec-1-en-3-yl)methyl]-5-fluoro-N-[(1S)-1-phenylprop-2-enyl]benzamide
CID 130357355
3,4,5-trifluoro-N-(1-phenylethyl)benzamide
CID 63188112
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202
4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4160206
4-fluoro-3-(methanesulfonamido)-N-[(1R)-1-phenylethyl]benzamide
CID 95153058
3-(2-aminoethyl)-N-[(1R)-1-phenylethyl]benzamide
CID 107863937
3-fluoro-4-methoxy-N-(1-phenylethyl)benzamide
CID 51194681

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide?
The IUPAC name of 3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide (CID 123649482) is 3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide?
The canonical SMILES for 3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide is C=C(C)C1(C)CC(=O)N(Cc2cc(C(=O)NC(C)c3ccccc3)ccc2F)C(N)=N1.
What is the InChIKey of 3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide?
The InChIKey is WHODXPOLRUZISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-19-12-18(10-11-20(19)25)22(31)27-16(3)17-8-6-5-7-9-17/h5-12,16H,1,13-14H2,2-4H3,(H2,26,28)(H,27,31).
What are the key properties of 3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide?
3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide has a molecular weight of 422.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-methyl-6-oxo-4-prop-1-en-2-yl-5H-pyrimidin-1-yl)methyl]-4-fluoro-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 123649482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).