2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C18H25N5O2 — CID 146478371

IUPAC2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC)nc(C)c2CC)CC1CC#N
InChIInChI=1S/C18H25N5O2/c1-5-15-13(4)20-18(25-7-3)21-17(15)22-10-11-23(16(24)6-2)14(12-22)8-9-19/h6,14H,2,5,7-8,10-12H2,1,3-4H3
InChIKeyPIGVQTQTYLPXSV-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.86
Rot. Bonds6

About 2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146478371) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID146478371
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC)nc(C)c2CC)CC1CC#N
InChIInChI=1S/C18H25N5O2/c1-5-15-13(4)20-18(25-7-3)21-17(15)22-10-11-23(16(24)6-2)14(12-22)8-9-19/h6,14H,2,5,7-8,10-12H2,1,3-4H3
InChIKeyPIGVQTQTYLPXSV-UHFFFAOYSA-N
XLogP1.86
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 146478381
CID 155726638
CID 155726638
2-[4-[5-[2-[(2R)-7-fluoro-3,4-dihydro-2H-chromen-2-yl]ethyl]-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726880
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163270250
2-[4-[5-ethyl-6-[(3S)-8-methyl-3,4-dihydro-1H-isochromene-3-carbonyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726680
2-[4-[5-ethyl-6-[[(2R)-3-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726459
2-[4-[5-ethyl-6-[[(2S)-4-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726799
2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726780
2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167526388
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroquinazolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166819111
2-[(2S)-4-[6-[(2,6-dichlorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843305
2-[(2S)-4-[7-(3-chloro-2-ethylphenyl)-2-[(2R,3R)-1,2-dimethylpyrrolidin-3-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163868269

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146478371) is 2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC)nc(C)c2CC)CC1CC#N.
What is the InChIKey of 2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is PIGVQTQTYLPXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-5-15-13(4)20-18(25-7-3)21-17(15)22-10-11-23(16(24)6-2)14(12-22)8-9-19/h6,14H,2,5,7-8,10-12H2,1,3-4H3.
What are the key properties of 2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 343.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).