8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C30H37F2N7O — CID 143302695

IUPAC8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESC=C(NCCC)c1ccc(C)c(-c2nc(N(C)CCCN(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C30H37F2N7O/c1-7-14-33-20(3)21-13-12-19(2)22(17-21)26-23-18-34-30(40)39(27-24(31)10-8-11-25(27)32)28(23)36-29(35-26)38(6)16-9-15-37(4)5/h8,10-13,17,33H,3,7,9,14-16,18H2,1-2,4-6H3,(H,34,40)
InChIKeyWLXAWMQYVPRHGX-UHFFFAOYSA-N
MW549.67 g/mol
LogP5.45
Rot. Bonds11

About 8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 143302695) has the molecular formula C30H37F2N7O and a molecular weight of 549.67 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID143302695
Molecular FormulaC30H37F2N7O
Molecular Weight549.67 g/mol
Exact Mass549.30
IUPAC Name8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESC=C(NCCC)c1ccc(C)c(-c2nc(N(C)CCCN(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C30H37F2N7O/c1-7-14-33-20(3)21-13-12-19(2)22(17-21)26-23-18-34-30(40)39(27-24(31)10-8-11-25(27)32)28(23)36-29(35-26)38(6)16-9-15-37(4)5/h8,10-13,17,33H,3,7,9,14-16,18H2,1-2,4-6H3,(H,34,40)
InChIKeyWLXAWMQYVPRHGX-UHFFFAOYSA-N
XLogP5.45
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 143302695) is 8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is C=C(NCCC)c1ccc(C)c(-c2nc(N(C)CCCN(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.
What is the InChIKey of 8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is WLXAWMQYVPRHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O/c1-7-14-33-20(3)21-13-12-19(2)22(17-21)26-23-18-34-30(40)39(27-24(31)10-8-11-25(27)32)28(23)36-29(35-26)38(6)16-9-15-37(4)5/h8,10-13,17,33H,3,7,9,14-16,18H2,1-2,4-6H3,(H,34,40).
What are the key properties of 8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 549.67 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-2-[3-(dimethylamino)propyl-methylamino]-4-[2-methyl-5-[1-(propylamino)ethenyl]phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 143302695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).