8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C22H20F3N5O2 — CID 10138311

IUPAC8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(N[C@H](C)CO)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C22H20F3N5O2/c1-11-8-13(23)6-7-14(11)18-15-9-26-22(32)30(19-16(24)4-3-5-17(19)25)20(15)29-21(28-18)27-12(2)10-31/h3-8,12,31H,9-10H2,1-2H3,(H,26,32)(H,27,28,29)/t12-/m1/s1
InChIKeyBRONJFZGPOXZGW-GFCCVEGCSA-N
MW443.43 g/mol
LogP4.02
Rot. Bonds5

About 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 10138311) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID10138311
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(N[C@H](C)CO)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C22H20F3N5O2/c1-11-8-13(23)6-7-14(11)18-15-9-26-22(32)30(19-16(24)4-3-5-17(19)25)20(15)29-21(28-18)27-12(2)10-31/h3-8,12,31H,9-10H2,1-2H3,(H,26,32)(H,27,28,29)/t12-/m1/s1
InChIKeyBRONJFZGPOXZGW-GFCCVEGCSA-N
XLogP4.02
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 10138311) is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is Cc1cc(F)ccc1-c1nc(N[C@H](C)CO)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is BRONJFZGPOXZGW-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-11-8-13(23)6-7-14(11)18-15-9-26-22(32)30(19-16(24)4-3-5-17(19)25)20(15)29-21(28-18)27-12(2)10-31/h3-8,12,31H,9-10H2,1-2H3,(H,26,32)(H,27,28,29)/t12-/m1/s1.
What are the key properties of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 443.43 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[[(2R)-1-hydroxypropan-2-yl]amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 10138311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).