N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide

C19H21FN4O2 — CID 166407606

IUPACN-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(NC(=O)Cc2c(C)nc(CC)nc2C)ccc1F
InChIInChI=1S/C19H21FN4O2/c1-5-17-21-11(3)14(12(4)22-17)10-19(26)23-13-7-8-15(20)16(9-13)24-18(25)6-2/h6-9H,2,5,10H2,1,3-4H3,(H,23,26)(H,24,25)
InChIKeyURBVYPNTKHXUMK-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.10
Rot. Bonds6

About N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide

N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide (PubChem CID 166407606) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
PubChem CID166407606
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC NameN-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(NC(=O)Cc2c(C)nc(CC)nc2C)ccc1F
InChIInChI=1S/C19H21FN4O2/c1-5-17-21-11(3)14(12(4)22-17)10-19(26)23-13-7-8-15(20)16(9-13)24-18(25)6-2/h6-9H,2,5,10H2,1,3-4H3,(H,23,26)(H,24,25)
InChIKeyURBVYPNTKHXUMK-UHFFFAOYSA-N
XLogP3.10
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide
CID 166403610
N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166404909
5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide
CID 166405393
N-[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-2-oxoethyl]-3-hydroxybenzamide
CID 166405352
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-propan-2-ylpent-4-enamide
CID 166419011
N-[5-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166404923
N-[5-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 139005653
N-[4-fluoro-3-[(2-phenylacetyl)amino]phenyl]pentanamide
CID 87006947
N-(3-acetamido-4-fluorophenyl)-2-(methylamino)acetamide
CID 54862243
N-(2-ethyl-6-methylpyrimidin-4-yl)prop-2-enamide
CID 166406906
N-[4-[2-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 167846327
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 166404959

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide (CID 166407606) is N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(NC(=O)Cc2c(C)nc(CC)nc2C)ccc1F.
What is the InChIKey of N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide?
The InChIKey is URBVYPNTKHXUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-5-17-21-11(3)14(12(4)22-17)10-19(26)23-13-7-8-15(20)16(9-13)24-18(25)6-2/h6-9H,2,5,10H2,1,3-4H3,(H,23,26)(H,24,25).
What are the key properties of N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide?
N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide has a molecular weight of 356.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 166407606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).