1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one

C25H26Cl2FN5O — CID 142155871

IUPAC1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one
SMILESCCC(CNC)N(C)c1cc2c(c(-c3ccc(F)cc3)n1)CNC(=O)N2c1c(Cl)cccc1Cl
InChIInChI=1S/C25H26Cl2FN5O/c1-4-17(13-29-2)32(3)22-12-21-18(23(31-22)15-8-10-16(28)11-9-15)14-30-25(34)33(21)24-19(26)6-5-7-20(24)27/h5-12,17,29H,4,13-14H2,1-3H3,(H,30,34)
InChIKeyXMBLXMYLZIDHDP-UHFFFAOYSA-N
MW502.42 g/mol
LogP5.99
Rot. Bonds7

About 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one

1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one (PubChem CID 142155871) has the molecular formula C25H26Cl2FN5O and a molecular weight of 502.42 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one
PubChem CID142155871
Molecular FormulaC25H26Cl2FN5O
Molecular Weight502.42 g/mol
Exact Mass501.15
IUPAC Name1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one
SMILESCCC(CNC)N(C)c1cc2c(c(-c3ccc(F)cc3)n1)CNC(=O)N2c1c(Cl)cccc1Cl
InChIInChI=1S/C25H26Cl2FN5O/c1-4-17(13-29-2)32(3)22-12-21-18(23(31-22)15-8-10-16(28)11-9-15)14-30-25(34)33(21)24-19(26)6-5-7-20(24)27/h5-12,17,29H,4,13-14H2,1-3H3,(H,30,34)
InChIKeyXMBLXMYLZIDHDP-UHFFFAOYSA-N
XLogP5.99
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one (CID 142155871) is 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one is CCC(CNC)N(C)c1cc2c(c(-c3ccc(F)cc3)n1)CNC(=O)N2c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one?
The InChIKey is XMBLXMYLZIDHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN5O/c1-4-17(13-29-2)32(3)22-12-21-18(23(31-22)15-8-10-16(28)11-9-15)14-30-25(34)33(21)24-19(26)6-5-7-20(24)27/h5-12,17,29H,4,13-14H2,1-3H3,(H,30,34).
What are the key properties of 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one?
1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one has a molecular weight of 502.42 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-7-[methyl-[1-(methylamino)butan-2-yl]amino]-3,4-dihydropyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 142155871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).