2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one

C28H35N3O4 — CID 145374703

IUPAC2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one
SMILESC=CCCc1nc(O)c(C(=O)N2CCC(C(/C=C\CC)=C/C)C2)c(=O)n1-c1c(C)cccc1OC
InChIInChI=1S/C28H35N3O4/c1-6-9-13-20(8-3)21-16-17-30(18-21)27(33)24-26(32)29-23(15-10-7-2)31(28(24)34)25-19(4)12-11-14-22(25)35-5/h7-9,11-14,21,32H,2,6,10,15-18H2,1,3-5H3/b13-9-,20-8+
InChIKeyPBOXIBBTVPVAKD-NMVUEPMYSA-N
MW477.61 g/mol
LogP4.75
Rot. Bonds9

About 2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one

2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one (PubChem CID 145374703) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one
PubChem CID145374703
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one
SMILESC=CCCc1nc(O)c(C(=O)N2CCC(C(/C=C\CC)=C/C)C2)c(=O)n1-c1c(C)cccc1OC
InChIInChI=1S/C28H35N3O4/c1-6-9-13-20(8-3)21-16-17-30(18-21)27(33)24-26(32)29-23(15-10-7-2)31(28(24)34)25-19(4)12-11-14-22(25)35-5/h7-9,11-14,21,32H,2,6,10,15-18H2,1,3-5H3/b13-9-,20-8+
InChIKeyPBOXIBBTVPVAKD-NMVUEPMYSA-N
XLogP4.75
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one?
The IUPAC name of 2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one (CID 145374703) is 2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one.
What is the SMILES notation for 2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one?
The canonical SMILES for 2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one is C=CCCc1nc(O)c(C(=O)N2CCC(C(/C=C\CC)=C/C)C2)c(=O)n1-c1c(C)cccc1OC.
What is the InChIKey of 2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one?
The InChIKey is PBOXIBBTVPVAKD-NMVUEPMYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-6-9-13-20(8-3)21-16-17-30(18-21)27(33)24-26(32)29-23(15-10-7-2)31(28(24)34)25-19(4)12-11-14-22(25)35-5/h7-9,11-14,21,32H,2,6,10,15-18H2,1,3-5H3/b13-9-,20-8+.
What are the key properties of 2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one?
2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one has a molecular weight of 477.61 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one is sourced from PubChem (CID 145374703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).