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

C25H23F2N5O2S — CID 11949927

IUPACN-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
SMILESCSc1nc(-c2cc(C(=O)NCC3CC3)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C25H23F2N5O2S/c1-13-6-9-15(23(33)28-11-14-7-8-14)10-16(13)20-17-12-29-25(34)32(22(17)31-24(30-20)35-2)21-18(26)4-3-5-19(21)27/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyFOSSANSGWNWFRL-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.95
Rot. Bonds6

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

N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (PubChem CID 11949927) has the molecular formula C25H23F2N5O2S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
PubChem CID11949927
Molecular FormulaC25H23F2N5O2S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC NameN-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
SMILESCSc1nc(-c2cc(C(=O)NCC3CC3)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C25H23F2N5O2S/c1-13-6-9-15(23(33)28-11-14-7-8-14)10-16(13)20-17-12-29-25(34)32(22(17)31-24(30-20)35-2)21-18(26)4-3-5-19(21)27/h3-6,9-10,14H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyFOSSANSGWNWFRL-UHFFFAOYSA-N
XLogP4.95
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-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-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide (CID 11949927) is N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide is CSc1nc(-c2cc(C(=O)NCC3CC3)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.
What is the InChIKey of N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?
The InChIKey is FOSSANSGWNWFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2S/c1-13-6-9-15(23(33)28-11-14-7-8-14)10-16(13)20-17-12-29-25(34)32(22(17)31-24(30-20)35-2)21-18(26)4-3-5-19(21)27/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-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide?
N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide has a molecular weight of 495.56 g/mol, XLogP of 4.95, 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-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 11949927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).