2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one

C20H17ClFN5O2 — CID 87839785

IUPAC2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1nc(Cl)ncc1-c1cc(F)ccc1C1CC(=O)c2c(C)nc(N)nc2C1
InChIInChI=1S/C20H17ClFN5O2/c1-9-17-15(26-20(23)25-9)5-10(6-16(17)28)12-4-3-11(22)7-13(12)14-8-24-19(21)27-18(14)29-2/h3-4,7-8,10H,5-6H2,1-2H3,(H2,23,25,26)
InChIKeyMBWDEQCPXVRJOI-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.54
Rot. Bonds3

About 2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one

2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 87839785) has the molecular formula C20H17ClFN5O2 and a molecular weight of 413.84 g/mol. Its IUPAC name is 2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID87839785
Molecular FormulaC20H17ClFN5O2
Molecular Weight413.84 g/mol
Exact Mass413.11
IUPAC Name2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCOc1nc(Cl)ncc1-c1cc(F)ccc1C1CC(=O)c2c(C)nc(N)nc2C1
InChIInChI=1S/C20H17ClFN5O2/c1-9-17-15(26-20(23)25-9)5-10(6-16(17)28)12-4-3-11(22)7-13(12)14-8-24-19(21)27-18(14)29-2/h3-4,7-8,10H,5-6H2,1-2H3,(H2,23,25,26)
InChIKeyMBWDEQCPXVRJOI-UHFFFAOYSA-N
XLogP3.54
TPSA103.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 87839785) is 2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one is COc1nc(Cl)ncc1-c1cc(F)ccc1C1CC(=O)c2c(C)nc(N)nc2C1.
What is the InChIKey of 2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is MBWDEQCPXVRJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2/c1-9-17-15(26-20(23)25-9)5-10(6-16(17)28)12-4-3-11(22)7-13(12)14-8-24-19(21)27-18(14)29-2/h3-4,7-8,10H,5-6H2,1-2H3,(H2,23,25,26).
What are the key properties of 2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 413.84 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[2-(2-chloro-4-methoxypyrimidin-5-yl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 87839785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).