8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C26H28ClFN6O — CID 21114387

IUPAC8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(NCCN2CCCCC2)nc2c1CNC(=O)N2c1ccccc1Cl
InChIInChI=1S/C26H28ClFN6O/c1-17-15-18(28)9-10-19(17)23-20-16-30-26(35)34(22-8-4-3-7-21(22)27)24(20)32-25(31-23)29-11-14-33-12-5-2-6-13-33/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3,(H,30,35)(H,29,31,32)
InChIKeyZGAPZZFKYDNEAA-UHFFFAOYSA-N
MW495.00 g/mol
LogP5.50
Rot. Bonds6

About 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 21114387) has the molecular formula C26H28ClFN6O and a molecular weight of 495.00 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID21114387
Molecular FormulaC26H28ClFN6O
Molecular Weight495.00 g/mol
Exact Mass494.20
IUPAC Name8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(NCCN2CCCCC2)nc2c1CNC(=O)N2c1ccccc1Cl
InChIInChI=1S/C26H28ClFN6O/c1-17-15-18(28)9-10-19(17)23-20-16-30-26(35)34(22-8-4-3-7-21(22)27)24(20)32-25(31-23)29-11-14-33-12-5-2-6-13-33/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3,(H,30,35)(H,29,31,32)
InChIKeyZGAPZZFKYDNEAA-UHFFFAOYSA-N
XLogP5.50
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 21114387) is 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is Cc1cc(F)ccc1-c1nc(NCCN2CCCCC2)nc2c1CNC(=O)N2c1ccccc1Cl.
What is the InChIKey of 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is ZGAPZZFKYDNEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O/c1-17-15-18(28)9-10-19(17)23-20-16-30-26(35)34(22-8-4-3-7-21(22)27)24(20)32-25(31-23)29-11-14-33-12-5-2-6-13-33/h3-4,7-10,15H,2,5-6,11-14,16H2,1H3,(H,30,35)(H,29,31,32).
What are the key properties of 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 495.00 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 21114387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).