1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one

C26H33N3O2 — CID 144632463

IUPAC1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
SMILESCC=CC/C(C)=C\C=C(/C)C1C[C@@H]1COc1nc(C)ncc1-c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C26H33N3O2/c1-7-8-9-17(2)10-11-18(3)23-13-22(23)16-31-25-24(14-27-20(5)28-25)21-12-19(4)26(30)29(6)15-21/h7-8,10-12,14-15,22-23H,9,13,16H2,1-6H3/b8-7?,17-10-,18-11+/t22-,23?/m1/s1
InChIKeyLPLHITKGYUSXOV-IYEOYANPSA-N
MW419.57 g/mol
LogP5.33
Rot. Bonds8

About 1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one

1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one (PubChem CID 144632463) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
PubChem CID144632463
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
SMILESCC=CC/C(C)=C\C=C(/C)C1C[C@@H]1COc1nc(C)ncc1-c1cc(C)c(=O)n(C)c1
InChIInChI=1S/C26H33N3O2/c1-7-8-9-17(2)10-11-18(3)23-13-22(23)16-31-25-24(14-27-20(5)28-25)21-12-19(4)26(30)29(6)15-21/h7-8,10-12,14-15,22-23H,9,13,16H2,1-6H3/b8-7?,17-10-,18-11+/t22-,23?/m1/s1
InChIKeyLPLHITKGYUSXOV-IYEOYANPSA-N
XLogP5.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one?
The IUPAC name of 1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one (CID 144632463) is 1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one?
The canonical SMILES for 1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one is CC=CC/C(C)=C\C=C(/C)C1C[C@@H]1COc1nc(C)ncc1-c1cc(C)c(=O)n(C)c1.
What is the InChIKey of 1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one?
The InChIKey is LPLHITKGYUSXOV-IYEOYANPSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-7-8-9-17(2)10-11-18(3)23-13-22(23)16-31-25-24(14-27-20(5)28-25)21-12-19(4)26(30)29(6)15-21/h7-8,10-12,14-15,22-23H,9,13,16H2,1-6H3/b8-7?,17-10-,18-11+/t22-,23?/m1/s1.
What are the key properties of 1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one?
1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one has a molecular weight of 419.57 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-methyl-4-[[(1S)-2-[(2E,4Z)-5-methylnona-2,4,7-trien-2-yl]cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one is sourced from PubChem (CID 144632463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).