ethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate

C31H30FN3O3 — CID 25135278

IUPACethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(CN2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)c(F)c1
InChIInChI=1S/C31H30FN3O3/c1-3-38-31(37)24-14-15-25(27(32)18-24)19-34-17-16-28-26(20-34)30(36)35(21(2)33-28)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,18,29H,3,16-17,19-20H2,1-2H3
InChIKeyFRDVCWOJRYNQAP-UHFFFAOYSA-N
MW511.60 g/mol
LogP5.06
Rot. Bonds7

About ethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate

ethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate (PubChem CID 25135278) has the molecular formula C31H30FN3O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is ethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate
PubChem CID25135278
Molecular FormulaC31H30FN3O3
Molecular Weight511.60 g/mol
Exact Mass511.23
IUPAC Nameethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(CN2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)c(F)c1
InChIInChI=1S/C31H30FN3O3/c1-3-38-31(37)24-14-15-25(27(32)18-24)19-34-17-16-28-26(20-34)30(36)35(21(2)33-28)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,18,29H,3,16-17,19-20H2,1-2H3
InChIKeyFRDVCWOJRYNQAP-UHFFFAOYSA-N
XLogP5.06
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate (CID 25135278) is ethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate is CCOC(=O)c1ccc(CN2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)c(F)c1.
What is the InChIKey of ethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate?
The InChIKey is FRDVCWOJRYNQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O3/c1-3-38-31(37)24-14-15-25(27(32)18-24)19-34-17-16-28-26(20-34)30(36)35(21(2)33-28)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,18,29H,3,16-17,19-20H2,1-2H3.
What are the key properties of ethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate?
ethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate has a molecular weight of 511.60 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-benzhydryl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-3-fluorobenzoate is sourced from PubChem (CID 25135278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).