methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate

C27H30N4O4 — CID 3422510

IUPACmethyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=C1Nc2c(c(=O)n(C)c(=O)n2C)C(c2ccc(N(CC)Cc3ccccc3)cc2)C1C(=O)OC
InChIInChI=1S/C27H30N4O4/c1-6-31(16-18-10-8-7-9-11-18)20-14-12-19(13-15-20)22-21(26(33)35-5)17(2)28-24-23(22)25(32)30(4)27(34)29(24)3/h7-15,21-22,28H,2,6,16H2,1,3-5H3
InChIKeyBOKNIDRCMLTZBT-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.97
Rot. Bonds6

About methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate

methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3422510) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID3422510
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Namemethyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=C1Nc2c(c(=O)n(C)c(=O)n2C)C(c2ccc(N(CC)Cc3ccccc3)cc2)C1C(=O)OC
InChIInChI=1S/C27H30N4O4/c1-6-31(16-18-10-8-7-9-11-18)20-14-12-19(13-15-20)22-21(26(33)35-5)17(2)28-24-23(22)25(32)30(4)27(34)29(24)3/h7-15,21-22,28H,2,6,16H2,1,3-5H3
InChIKeyBOKNIDRCMLTZBT-UHFFFAOYSA-N
XLogP2.97
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 3422510) is methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate is C=C1Nc2c(c(=O)n(C)c(=O)n2C)C(c2ccc(N(CC)Cc3ccccc3)cc2)C1C(=O)OC.
What is the InChIKey of methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BOKNIDRCMLTZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-6-31(16-18-10-8-7-9-11-18)20-14-12-19(13-15-20)22-21(26(33)35-5)17(2)28-24-23(22)25(32)30(4)27(34)29(24)3/h7-15,21-22,28H,2,6,16H2,1,3-5H3.
What are the key properties of methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate?
methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3-dimethyl-7-methylidene-2,4-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3422510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).