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

C25H33FN6O — CID 21114399

IUPAC8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(NCCN2CCCC2)nc2c1CNC(=O)N2C1CCCCC1
InChIInChI=1S/C25H33FN6O/c1-17-15-18(26)9-10-20(17)22-21-16-28-25(33)32(19-7-3-2-4-8-19)23(21)30-24(29-22)27-11-14-31-12-5-6-13-31/h9-10,15,19H,2-8,11-14,16H2,1H3,(H,28,33)(H,27,29,30)
InChIKeyYFCOJPOENZNVJB-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.46
Rot. Bonds6

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

8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 21114399) has the molecular formula C25H33FN6O and a molecular weight of 452.58 g/mol. Its IUPAC name is 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID21114399
Molecular FormulaC25H33FN6O
Molecular Weight452.58 g/mol
Exact Mass452.27
IUPAC Name8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(NCCN2CCCC2)nc2c1CNC(=O)N2C1CCCCC1
InChIInChI=1S/C25H33FN6O/c1-17-15-18(26)9-10-20(17)22-21-16-28-25(33)32(19-7-3-2-4-8-19)23(21)30-24(29-22)27-11-14-31-12-5-6-13-31/h9-10,15,19H,2-8,11-14,16H2,1H3,(H,28,33)(H,27,29,30)
InChIKeyYFCOJPOENZNVJB-UHFFFAOYSA-N
XLogP4.46
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 21114399) is 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is Cc1cc(F)ccc1-c1nc(NCCN2CCCC2)nc2c1CNC(=O)N2C1CCCCC1.
What is the InChIKey of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is YFCOJPOENZNVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O/c1-17-15-18(26)9-10-20(17)22-21-16-28-25(33)32(19-7-3-2-4-8-19)23(21)30-24(29-22)27-11-14-31-12-5-6-13-31/h9-10,15,19H,2-8,11-14,16H2,1H3,(H,28,33)(H,27,29,30).
What are the key properties of 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 452.58 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 21114399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).