(5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one

C22H32N2O — CID 144829397

IUPAC(5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one
SMILESC/C=c1/c(=O)n(CC2=CCCC=C2)c(C(C)C(C)C)n/c1=C/C(C)C
InChIInChI=1S/C22H32N2O/c1-7-19-20(13-15(2)3)23-21(17(6)16(4)5)24(22(19)25)14-18-11-9-8-10-12-18/h7,9,11-13,15-17H,8,10,14H2,1-6H3/b19-7+,20-13+
InChIKeyOQGSXLMTKDNSMJ-MPNHBPGUSA-N
MW340.51 g/mol
LogP3.52
Rot. Bonds5

About (5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one

(5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one (PubChem CID 144829397) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is (5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one.

Molecular Properties

Compound Name(5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one
PubChem CID144829397
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name(5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one
SMILESC/C=c1/c(=O)n(CC2=CCCC=C2)c(C(C)C(C)C)n/c1=C/C(C)C
InChIInChI=1S/C22H32N2O/c1-7-19-20(13-15(2)3)23-21(17(6)16(4)5)24(22(19)25)14-18-11-9-8-10-12-18/h7,9,11-13,15-17H,8,10,14H2,1-6H3/b19-7+,20-13+
InChIKeyOQGSXLMTKDNSMJ-MPNHBPGUSA-N
XLogP3.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one?
The IUPAC name of (5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one (CID 144829397) is (5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one.
What is the SMILES notation for (5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one?
The canonical SMILES for (5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one is C/C=c1/c(=O)n(CC2=CCCC=C2)c(C(C)C(C)C)n/c1=C/C(C)C.
What is the InChIKey of (5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one?
The InChIKey is OQGSXLMTKDNSMJ-MPNHBPGUSA-N. The full InChI is InChI=1S/C22H32N2O/c1-7-19-20(13-15(2)3)23-21(17(6)16(4)5)24(22(19)25)14-18-11-9-8-10-12-18/h7,9,11-13,15-17H,8,10,14H2,1-6H3/b19-7+,20-13+.
What are the key properties of (5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one?
(5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one has a molecular weight of 340.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-3-(cyclohexa-1,5-dien-1-ylmethyl)-5-ethylidene-2-(3-methylbutan-2-yl)-6-(2-methylpropylidene)pyrimidin-4-one is sourced from PubChem (CID 144829397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).