2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C27H22BrF3N4O — CID 59314936

IUPAC2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)n1C(c1ccc(F)cc1)c1ccc(F)cc1)CN(Cc1ccc(Br)cc1F)CC2
InChIInChI=1S/C27H22BrF3N4O/c28-19-6-1-18(23(31)13-19)14-34-12-11-24-22(15-34)26(36)35(27(32)33-24)25(16-2-7-20(29)8-3-16)17-4-9-21(30)10-5-17/h1-10,13,25H,11-12,14-15H2,(H2,32,33)
InChIKeyMUKISTBQXXACBH-UHFFFAOYSA-N
MW555.40 g/mol
LogP5.20
Rot. Bonds5

About 2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 59314936) has the molecular formula C27H22BrF3N4O and a molecular weight of 555.40 g/mol. Its IUPAC name is 2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID59314936
Molecular FormulaC27H22BrF3N4O
Molecular Weight555.40 g/mol
Exact Mass554.09
IUPAC Name2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)n1C(c1ccc(F)cc1)c1ccc(F)cc1)CN(Cc1ccc(Br)cc1F)CC2
InChIInChI=1S/C27H22BrF3N4O/c28-19-6-1-18(23(31)13-19)14-34-12-11-24-22(15-34)26(36)35(27(32)33-24)25(16-2-7-20(29)8-3-16)17-4-9-21(30)10-5-17/h1-10,13,25H,11-12,14-15H2,(H2,32,33)
InChIKeyMUKISTBQXXACBH-UHFFFAOYSA-N
XLogP5.20
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.40
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 59314936) is 2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is Nc1nc2c(c(=O)n1C(c1ccc(F)cc1)c1ccc(F)cc1)CN(Cc1ccc(Br)cc1F)CC2.
What is the InChIKey of 2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MUKISTBQXXACBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrF3N4O/c28-19-6-1-18(23(31)13-19)14-34-12-11-24-22(15-34)26(36)35(27(32)33-24)25(16-2-7-20(29)8-3-16)17-4-9-21(30)10-5-17/h1-10,13,25H,11-12,14-15H2,(H2,32,33).
What are the key properties of 2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 555.40 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[bis(4-fluorophenyl)methyl]-6-[(4-bromo-2-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 59314936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).