(4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane

C30H36FN5O — CID 157215882

IUPAC(4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane
SMILESC.[H]/N=C1/N(C(C)c2ccc(F)cc2)C(=O)/C(=C/c2ccc(-n3cnc(C)c3)c(C)c2)C2(C)CCCCN12
InChIInChI=1S/C29H32FN5O.CH4/c1-19-15-22(7-12-26(19)33-17-20(2)32-18-33)16-25-27(36)35(21(3)23-8-10-24(30)11-9-23)28(31)34-14-6-5-13-29(25,34)4;/h7-12,15-18,21,31H,5-6,13-14H2,1-4H3;1H4/b25-16-,31-28+;
InChIKeyASKIPNTYMCTTPD-TYWOTZIBSA-N
MW501.65 g/mol
LogP6.43
Rot. Bonds4

About (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane

(4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane (PubChem CID 157215882) has the molecular formula C30H36FN5O and a molecular weight of 501.65 g/mol. Its IUPAC name is (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane.

Molecular Properties

Compound Name(4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane
PubChem CID157215882
Molecular FormulaC30H36FN5O
Molecular Weight501.65 g/mol
Exact Mass501.29
IUPAC Name(4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane
SMILESC.[H]/N=C1/N(C(C)c2ccc(F)cc2)C(=O)/C(=C/c2ccc(-n3cnc(C)c3)c(C)c2)C2(C)CCCCN12
InChIInChI=1S/C29H32FN5O.CH4/c1-19-15-22(7-12-26(19)33-17-20(2)32-18-33)16-25-27(36)35(21(3)23-8-10-24(30)11-9-23)28(31)34-14-6-5-13-29(25,34)4;/h7-12,15-18,21,31H,5-6,13-14H2,1-4H3;1H4/b25-16-,31-28+;
InChIKeyASKIPNTYMCTTPD-TYWOTZIBSA-N
XLogP6.43
TPSA65.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 25185317
(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-piperidin-1-ylimidazol-4-one
CID 25256522
1-[1-(4-fluorophenyl)ethyl]-6-imino-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,3-diazinane-2,4-dione
CID 74401895
(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;hydrate;hydrobromide
CID 16725527
6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
CID 58122343
5-[1-(4-fluorophenyl)ethyl]-4-methylidene-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5-azaspiro[2.5]octane
CID 143857795
(5Z)-3-[1-(4-fluorophenyl)ethyl]-2-(2-methoxyethylimino)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazolidin-4-one
CID 135869393
2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
CID 91298223
(5Z)-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-(2,2,2-trifluoroethylimino)imidazolidin-4-one
CID 135878233
(5Z)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-methyl-5-[[4-(4-methylimidazol-1-yl)phenyl]methylidene]imidazol-4-one
CID 143785560
1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
CID 74402306
1-[1-(4-fluorophenyl)-2-methylpropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961778

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane?
The IUPAC name of (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane (CID 157215882) is (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane.
What is the SMILES notation for (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane?
The canonical SMILES for (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane is C.[H]/N=C1/N(C(C)c2ccc(F)cc2)C(=O)/C(=C/c2ccc(-n3cnc(C)c3)c(C)c2)C2(C)CCCCN12.
What is the InChIKey of (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane?
The InChIKey is ASKIPNTYMCTTPD-TYWOTZIBSA-N. The full InChI is InChI=1S/C29H32FN5O.CH4/c1-19-15-22(7-12-26(19)33-17-20(2)32-18-33)16-25-27(36)35(21(3)23-8-10-24(30)11-9-23)28(31)34-14-6-5-13-29(25,34)4;/h7-12,15-18,21,31H,5-6,13-14H2,1-4H3;1H4/b25-16-,31-28+;.
What are the key properties of (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane?
(4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane has a molecular weight of 501.65 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[1-(4-fluorophenyl)ethyl]-1-imino-4a-methyl-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-3-one;methane is sourced from PubChem (CID 157215882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).