8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C26H28F2N6O2 — CID 143302550

IUPAC8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESC=C(O)c1ccc(CC)c(-c2nc(NCCN(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C26H28F2N6O2/c1-5-16-9-10-17(15(2)35)13-18(16)22-19-14-30-26(36)34(23-20(27)7-6-8-21(23)28)24(19)32-25(31-22)29-11-12-33(3)4/h6-10,13,35H,2,5,11-12,14H2,1,3-4H3,(H,30,36)(H,29,31,32)
InChIKeyBJBSPHYLJMRFRB-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.85
Rot. Bonds8

About 8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 143302550) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID143302550
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESC=C(O)c1ccc(CC)c(-c2nc(NCCN(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)c1
InChIInChI=1S/C26H28F2N6O2/c1-5-16-9-10-17(15(2)35)13-18(16)22-19-14-30-26(36)34(23-20(27)7-6-8-21(23)28)24(19)32-25(31-22)29-11-12-33(3)4/h6-10,13,35H,2,5,11-12,14H2,1,3-4H3,(H,30,36)(H,29,31,32)
InChIKeyBJBSPHYLJMRFRB-UHFFFAOYSA-N
XLogP4.85
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 143302550) is 8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is C=C(O)c1ccc(CC)c(-c2nc(NCCN(C)C)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.
What is the InChIKey of 8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is BJBSPHYLJMRFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c1-5-16-9-10-17(15(2)35)13-18(16)22-19-14-30-26(36)34(23-20(27)7-6-8-21(23)28)24(19)32-25(31-22)29-11-12-33(3)4/h6-10,13,35H,2,5,11-12,14H2,1,3-4H3,(H,30,36)(H,29,31,32).
What are the key properties of 8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 494.55 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-4-[2-ethyl-5-(1-hydroxyethenyl)phenyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 143302550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).