1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one

C28H35N3O3 — CID 123326642

IUPAC1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
SMILESC=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1-c1ccc(=O)n(CC2CC2)c1
InChIInChI=1S/C28H35N3O3/c1-6-18(2)24(11-7-19(3)33-5)25-13-23(25)17-34-28-26(14-29-20(4)30-28)22-10-12-27(32)31(16-22)15-21-8-9-21/h7,10-12,14,16,21,23,25H,2,6,8-9,13,15,17H2,1,3-5H3
InChIKeySDDFKGBCBRYZQN-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.48
Rot. Bonds11

About 1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one

1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one (PubChem CID 123326642) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
PubChem CID123326642
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one
SMILESC=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1-c1ccc(=O)n(CC2CC2)c1
InChIInChI=1S/C28H35N3O3/c1-6-18(2)24(11-7-19(3)33-5)25-13-23(25)17-34-28-26(14-29-20(4)30-28)22-10-12-27(32)31(16-22)15-21-8-9-21/h7,10-12,14,16,21,23,25H,2,6,8-9,13,15,17H2,1,3-5H3
InChIKeySDDFKGBCBRYZQN-UHFFFAOYSA-N
XLogP5.48
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one (CID 123326642) is 1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one is C=C(CC)C(=CC=C(C)OC)C1CC1COc1nc(C)ncc1-c1ccc(=O)n(CC2CC2)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?
The InChIKey is SDDFKGBCBRYZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-6-18(2)24(11-7-19(3)33-5)25-13-23(25)17-34-28-26(14-29-20(4)30-28)22-10-12-27(32)31(16-22)15-21-8-9-21/h7,10-12,14,16,21,23,25H,2,6,8-9,13,15,17H2,1,3-5H3.
What are the key properties of 1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one?
1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one has a molecular weight of 461.61 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]pyridin-2-one is sourced from PubChem (CID 123326642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).