N-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C22H17F2N5O3S — CID 16813447

IUPACN-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3ccc(F)cc3F)nc(-c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C22H17F2N5O3S/c1-28-19-17(21(31)29(2)22(28)32)20(27-18(26-19)12-6-4-3-5-7-12)33-11-16(30)25-15-9-8-13(23)10-14(15)24/h3-10H,11H2,1-2H3,(H,25,30)
InChIKeyGMAATCRXDUJGRK-UHFFFAOYSA-N
MW469.47 g/mol
LogP2.70
Rot. Bonds5

About N-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 16813447) has the molecular formula C22H17F2N5O3S and a molecular weight of 469.47 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID16813447
Molecular FormulaC22H17F2N5O3S
Molecular Weight469.47 g/mol
Exact Mass469.10
IUPAC NameN-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(SCC(=O)Nc3ccc(F)cc3F)nc(-c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C22H17F2N5O3S/c1-28-19-17(21(31)29(2)22(28)32)20(27-18(26-19)12-6-4-3-5-7-12)33-11-16(30)25-15-9-8-13(23)10-14(15)24/h3-10H,11H2,1-2H3,(H,25,30)
InChIKeyGMAATCRXDUJGRK-UHFFFAOYSA-N
XLogP2.70
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 16813447) is N-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is Cn1c(=O)c2c(SCC(=O)Nc3ccc(F)cc3F)nc(-c3ccccc3)nc2n(C)c1=O.
What is the InChIKey of N-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is GMAATCRXDUJGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O3S/c1-28-19-17(21(31)29(2)22(28)32)20(27-18(26-19)12-6-4-3-5-7-12)33-11-16(30)25-15-9-8-13(23)10-14(15)24/h3-10H,11H2,1-2H3,(H,25,30).
What are the key properties of N-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 469.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 16813447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).