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

C27H35N3O2 — CID 123752728

IUPAC1-ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
SMILESC=C(CC)C(=CC=C(C)C)C1CC1COc1nc(C)ncc1-c1cc(C)c(=O)n(CC)c1
InChIInChI=1S/C27H35N3O2/c1-8-18(5)23(11-10-17(3)4)24-13-22(24)16-32-26-25(14-28-20(7)29-26)21-12-19(6)27(31)30(9-2)15-21/h10-12,14-15,22,24H,5,8-9,13,16H2,1-4,6-7H3
InChIKeyHIPUWVOJOUCFHK-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.82
Rot. Bonds9

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

1-ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one (PubChem CID 123752728) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
PubChem CID123752728
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name1-ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
SMILESC=C(CC)C(=CC=C(C)C)C1CC1COc1nc(C)ncc1-c1cc(C)c(=O)n(CC)c1
InChIInChI=1S/C27H35N3O2/c1-8-18(5)23(11-10-17(3)4)24-13-22(24)16-32-26-25(14-28-20(7)29-26)21-12-19(6)27(31)30(9-2)15-21/h10-12,14-15,22,24H,5,8-9,13,16H2,1-4,6-7H3
InChIKeyHIPUWVOJOUCFHK-UHFFFAOYSA-N
XLogP5.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one?
The IUPAC name of 1-ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one (CID 123752728) is 1-ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one.
What is the SMILES notation for 1-ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one?
The canonical SMILES for 1-ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one is C=C(CC)C(=CC=C(C)C)C1CC1COc1nc(C)ncc1-c1cc(C)c(=O)n(CC)c1.
What is the InChIKey of 1-ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one?
The InChIKey is HIPUWVOJOUCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-8-18(5)23(11-10-17(3)4)24-13-22(24)16-32-26-25(14-28-20(7)29-26)21-12-19(6)27(31)30(9-2)15-21/h10-12,14-15,22,24H,5,8-9,13,16H2,1-4,6-7H3.
What are the key properties of 1-ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one?
1-ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one has a molecular weight of 433.60 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one is sourced from PubChem (CID 123752728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).