2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C21H31N5O2 — CID 146478381

IUPAC2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCCCCC)nc(C)c2CC)C[C@@H]1CC#N
InChIInChI=1S/C21H31N5O2/c1-5-8-9-14-28-21-23-16(4)18(6-2)20(24-21)25-12-13-26(19(27)7-3)17(15-25)10-11-22/h7,17H,3,5-6,8-10,12-15H2,1-2,4H3/t17-/m0/s1
InChIKeyIPCMMAYBXYUSCV-KRWDZBQOSA-N
MW385.51 g/mol
LogP3.03
Rot. Bonds9

About 2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146478381) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID146478381
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCCCCC)nc(C)c2CC)C[C@@H]1CC#N
InChIInChI=1S/C21H31N5O2/c1-5-8-9-14-28-21-23-16(4)18(6-2)20(24-21)25-12-13-26(19(27)7-3)17(15-25)10-11-22/h7,17H,3,5-6,8-10,12-15H2,1-2,4H3/t17-/m0/s1
InChIKeyIPCMMAYBXYUSCV-KRWDZBQOSA-N
XLogP3.03
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-ethoxy-5-ethyl-6-methylpyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 146478371
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-[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-[(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-[[(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-[2-[2-(dimethylamino)ethoxy]-7-(5-methyl-2,3-dihydroindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163270699
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
CID 155726594
CID 155726594
2-[(2S)-4-[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-morpholin-4-ylethoxy)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163270598

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146478381) is 2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCCCC)nc(C)c2CC)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is IPCMMAYBXYUSCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-5-8-9-14-28-21-23-16(4)18(6-2)20(24-21)25-12-13-26(19(27)7-3)17(15-25)10-11-22/h7,17H,3,5-6,8-10,12-15H2,1-2,4H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 385.51 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(5-ethyl-6-methyl-2-pentoxypyrimidin-4-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).