N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide

C22H21F2N5O3S — CID 135705879

IUPACN-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
SMILESCc1cc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C22H21F2N5O3S/c1-10-6-11(2)17(12(3)7-10)26-16(30)9-33-22-28-19(25)18(21(32)29-22)27-20(31)13-4-5-14(23)15(24)8-13/h4-8H,9H2,1-3H3,(H,26,30)(H,27,31)(H3,25,28,29,32)
InChIKeySPQSYJCIPGOLDL-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.54
Rot. Bonds6

About N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide

N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (PubChem CID 135705879) has the molecular formula C22H21F2N5O3S and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
PubChem CID135705879
Molecular FormulaC22H21F2N5O3S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC NameN-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
SMILESCc1cc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)c(C)c1
InChIInChI=1S/C22H21F2N5O3S/c1-10-6-11(2)17(12(3)7-10)26-16(30)9-33-22-28-19(25)18(21(32)29-22)27-20(31)13-4-5-14(23)15(24)8-13/h4-8H,9H2,1-3H3,(H,26,30)(H,27,31)(H3,25,28,29,32)
InChIKeySPQSYJCIPGOLDL-UHFFFAOYSA-N
XLogP3.54
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135705897
methyl 4-[[2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136507605
N-[4-amino-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 136507624
N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705811
N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 136507601
N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 135705924
N-[4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 136507520
N-[4-amino-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135958336
ethyl (2R)-2-[[4-amino-5-[(3,4-difluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 135701086
N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705812
N-[4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705810
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide (CID 135705879) is N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is Cc1cc(C)c(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(=O)[nH]2)c(C)c1.
What is the InChIKey of N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
The InChIKey is SPQSYJCIPGOLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3S/c1-10-6-11(2)17(12(3)7-10)26-16(30)9-33-22-28-19(25)18(21(32)29-22)27-20(31)13-4-5-14(23)15(24)8-13/h4-8H,9H2,1-3H3,(H,26,30)(H,27,31)(H3,25,28,29,32).
What are the key properties of N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide?
N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide has a molecular weight of 473.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 135705879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).