N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C21H25N5O2S — CID 135467388

IUPACN-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C21H25N5O2S/c1-5-26(6-2)16-9-7-15(8-10-16)23-17(27)12-29-21-24-19-18(20(28)25-21)13(3)11-14(4)22-19/h7-11H,5-6,12H2,1-4H3,(H,23,27)(H,22,24,25,28)
InChIKeyFEEKGIUFOWOQHN-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.51
Rot. Bonds7

About N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135467388) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135467388
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C21H25N5O2S/c1-5-26(6-2)16-9-7-15(8-10-16)23-17(27)12-29-21-24-19-18(20(28)25-21)13(3)11-14(4)22-19/h7-11H,5-6,12H2,1-4H3,(H,23,27)(H,22,24,25,28)
InChIKeyFEEKGIUFOWOQHN-UHFFFAOYSA-N
XLogP3.51
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-Ethyl-phenylamino)-4,6-dimethyl-nicotinamide
CID 712047
2-({4-Hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl}sulfanyl)-1-(morpholin-4-yl)ethan-1-one
CID 135406328
2-[(Anilinocarbonyl)amino]-4,6-dimethylnicotinamide
CID 4362481
2-({4-Hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl}sulfanyl)-1-(piperidin-1-yl)ethan-1-one
CID 135412573
N-(4-acetylphenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide
CID 1996177
2-[[3-(2-methylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl]sulfanyl]-N-phenylacetamide
CID 1213138
2-[(4-oxo-3-phenyl-3,4,6,7,8,9-hexahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]-N-phenylacetamide
CID 1949422
N-(4-chlorophenyl)-2-[(3-ethyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-2-yl)sulfanyl]acetamide
CID 2012194
1-Benzyl-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2101204
2-(4-Oxo-3-phenyl-3,4,6,7,8,9-hexahydro-pyrimido[4,5-b]quinolin-2-ylsulfanyl)-N-m-tolyl-acetamide
CID 3493227
1-(3,4-Dimethylphenyl)-2-[(4-hydroxy-5,7-dimethylpyrido[2,3-d]pyrimidin-2-yl)thio]ethanone
CID 135423599
5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-1H-pyrido[2,3-d]pyrimidin-4-one
CID 135433270

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 135467388) is N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CCN(CC)c1ccc(NC(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is FEEKGIUFOWOQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-5-26(6-2)16-9-7-15(8-10-16)23-17(27)12-29-21-24-19-18(20(28)25-21)13(3)11-14(4)22-19/h7-11H,5-6,12H2,1-4H3,(H,23,27)(H,22,24,25,28).
What are the key properties of N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-2-[(5,7-dimethyl-4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135467388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).