3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

C22H19BrN4O — CID 154694443

IUPAC3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3ncn(Cc4ccc(Br)cc4)c(=O)c3C2)c1
InChIInChI=1S/C22H19BrN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2
InChIKeyOMSVNMQQTCODGS-UHFFFAOYSA-N
MW435.33 g/mol
LogP3.48
Rot. Bonds4

About 3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile

3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (PubChem CID 154694443) has the molecular formula C22H19BrN4O and a molecular weight of 435.33 g/mol. Its IUPAC name is 3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
PubChem CID154694443
Molecular FormulaC22H19BrN4O
Molecular Weight435.33 g/mol
Exact Mass434.07
IUPAC Name3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCc3ncn(Cc4ccc(Br)cc4)c(=O)c3C2)c1
InChIInChI=1S/C22H19BrN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2
InChIKeyOMSVNMQQTCODGS-UHFFFAOYSA-N
XLogP3.48
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile (CID 154694443) is 3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCc3ncn(Cc4ccc(Br)cc4)c(=O)c3C2)c1.
What is the InChIKey of 3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
The InChIKey is OMSVNMQQTCODGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2.
What are the key properties of 3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile?
3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile has a molecular weight of 435.33 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-bromophenyl)methyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile is sourced from PubChem (CID 154694443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).