methane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate

C35H41N4O6- — CID 158775114

IUPACmethane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate
SMILESC.CC(=C\c1c([O-])n(C)c(=O)n(-c2cc(C)c(C)c(C)c2C)c1=O)/C=C1\C(=O)N(C)C(=O)N(c2cc(C)c(C)c(C)c2C)C1=O
InChIInChI=1S/C34H38N4O6.CH4/c1-16(12-25-29(39)35(10)33(43)37(31(25)41)27-14-17(2)19(4)21(6)23(27)8)13-26-30(40)36(11)34(44)38(32(26)42)28-15-18(3)20(5)22(7)24(28)9;/h12-15,39H,1-11H3;1H4/p-1/b16-12+,26-13+;
InChIKeyCJYCSGBCWHKPFM-JXYPRXRGSA-M
MW613.74 g/mol
LogP4.67
Rot. Bonds4

About methane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate

methane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate (PubChem CID 158775114) has the molecular formula C35H41N4O6- and a molecular weight of 613.74 g/mol. Its IUPAC name is methane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate.

Molecular Properties

Compound Namemethane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate
PubChem CID158775114
Molecular FormulaC35H41N4O6-
Molecular Weight613.74 g/mol
Exact Mass613.30
IUPAC Namemethane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate
SMILESC.CC(=C\c1c([O-])n(C)c(=O)n(-c2cc(C)c(C)c(C)c2C)c1=O)/C=C1\C(=O)N(C)C(=O)N(c2cc(C)c(C)c(C)c2C)C1=O
InChIInChI=1S/C34H38N4O6.CH4/c1-16(12-25-29(39)35(10)33(43)37(31(25)41)27-14-17(2)19(4)21(6)23(27)8)13-26-30(40)36(11)34(44)38(32(26)42)28-15-18(3)20(5)22(7)24(28)9;/h12-15,39H,1-11H3;1H4/p-1/b16-12+,26-13+;
InChIKeyCJYCSGBCWHKPFM-JXYPRXRGSA-M
XLogP4.67
TPSA124.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.74
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate?
The IUPAC name of methane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate (CID 158775114) is methane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate.
What is the SMILES notation for methane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate?
The canonical SMILES for methane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate is C.CC(=C\c1c([O-])n(C)c(=O)n(-c2cc(C)c(C)c(C)c2C)c1=O)/C=C1\C(=O)N(C)C(=O)N(c2cc(C)c(C)c(C)c2C)C1=O.
What is the InChIKey of methane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate?
The InChIKey is CJYCSGBCWHKPFM-JXYPRXRGSA-M. The full InChI is InChI=1S/C34H38N4O6.CH4/c1-16(12-25-29(39)35(10)33(43)37(31(25)41)27-14-17(2)19(4)21(6)23(27)8)13-26-30(40)36(11)34(44)38(32(26)42)28-15-18(3)20(5)22(7)24(28)9;/h12-15,39H,1-11H3;1H4/p-1/b16-12+,26-13+;.
What are the key properties of methane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate?
methane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate has a molecular weight of 613.74 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methyl-5-[(E,3E)-2-methyl-3-[1-methyl-2,4,6-trioxo-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinan-5-ylidene]prop-1-enyl]-2,6-dioxo-1-(2,3,4,5-tetramethylphenyl)pyrimidin-4-olate is sourced from PubChem (CID 158775114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).