N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide

C25H23F2N5O3S — CID 11949928

About N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide

N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (PubChem CID 11949928) has the molecular formula C25H23F2N5O3S and a molecular weight of 511.55 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
• PubChem CID: 11949928
• Molecular Formula: C25H23F2N5O3S
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.15
• IUPAC Name: N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NCC2CC2)cc1-c1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C25H23F2N5O3S/c1-13-6-9-15(23(33)28-11-14-7-8-14)10-16(13)20-17-12-29-25(34)32(21-18(26)4-3-5-19(21)27)22(17)31-24(30-20)36(2)35/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,34)
• InChIKey: KPGXDNDCMWGDGS-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?

The IUPAC name of N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (CID 11949928) is N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide.

What is the SMILES notation for N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?

The canonical SMILES for N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide is Cc1ccc(C(=O)NCC2CC2)cc1-c1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?

The InChIKey is KPGXDNDCMWGDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O3S/c1-13-6-9-15(23(33)28-11-14-7-8-14)10-16(13)20-17-12-29-25(34)32(21-18(26)4-3-5-19(21)27)22(17)31-24(30-20)36(2)35/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,34).

What are the key properties of N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?

N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide has a molecular weight of 511.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 11949928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).