N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide

C22H23N5O3S — CID 135705811

IUPACN-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C)cc3C)[nH]c2=O)cc1
InChIInChI=1S/C22H23N5O3S/c1-12-4-7-15(8-5-12)20(29)25-18-19(23)26-22(27-21(18)30)31-11-17(28)24-16-9-6-13(2)10-14(16)3/h4-10H,11H2,1-3H3,(H,24,28)(H,25,29)(H3,23,26,27,30)
InChIKeyJRYSNFHJZZBSAR-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.26
Rot. Bonds6

About N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide

N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide (PubChem CID 135705811) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
PubChem CID135705811
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C)cc3C)[nH]c2=O)cc1
InChIInChI=1S/C22H23N5O3S/c1-12-4-7-15(8-5-12)20(29)25-18-19(23)26-22(27-21(18)30)31-11-17(28)24-16-9-6-13(2)10-14(16)3/h4-10H,11H2,1-3H3,(H,24,28)(H,25,29)(H3,23,26,27,30)
InChIKeyJRYSNFHJZZBSAR-UHFFFAOYSA-N
XLogP3.26
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705810
N-[4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 136507520
N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705812
N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135680917
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135700816
N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135705879
N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135900554
N-(2,4-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135399216
N-(2,4-dimethylphenyl)-2-[(6-methyl-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135630771
N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700937
2-[(6-amino-7H-purin-8-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 858560
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-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide?
The IUPAC name of N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide (CID 135705811) is N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(C)cc3C)[nH]c2=O)cc1.
What is the InChIKey of N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide?
The InChIKey is JRYSNFHJZZBSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-12-4-7-15(8-5-12)20(29)25-18-19(23)26-22(27-21(18)30)31-11-17(28)24-16-9-6-13(2)10-14(16)3/h4-10H,11H2,1-3H3,(H,24,28)(H,25,29)(H3,23,26,27,30).
What are the key properties of N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide?
N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide has a molecular weight of 437.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide is sourced from PubChem (CID 135705811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).