2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide

C20H22N5O5S+ — CID 74513021

IUPAC2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCC(C)C1=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C20H21N5O5S/c1-11(2)14-9-21-18-16(19(27)24(4)20(28)23(18)3)17(14)31-10-15(26)22-12-5-7-13(8-6-12)25(29)30/h5-9,11,16H,10H2,1-4H3/p+1
InChIKeyVPAIXDVUHANVEN-UHFFFAOYSA-O
MW444.49 g/mol
LogP2.51
Rot. Bonds6

About 2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide

2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 74513021) has the molecular formula C20H22N5O5S+ and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID74513021
Molecular FormulaC20H22N5O5S+
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCC(C)C1=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C20H21N5O5S/c1-11(2)14-9-21-18-16(19(27)24(4)20(28)23(18)3)17(14)31-10-15(26)22-12-5-7-13(8-6-12)25(29)30/h5-9,11,16H,10H2,1-4H3/p+1
InChIKeyVPAIXDVUHANVEN-UHFFFAOYSA-O
XLogP2.51
TPSA124.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 74513221
2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide
CID 78460016
2-(2-fluorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 7965036
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
N-(4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2960166
3-nitro-4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzamide
CID 43025503
2-[[4-cyano-3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2-thiazol-5-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3760538
2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 4291697
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (CID 74513021) is 2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is CC(C)C1=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1.
What is the InChIKey of 2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is VPAIXDVUHANVEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N5O5S/c1-11(2)14-9-21-18-16(19(27)24(4)20(28)23(18)3)17(14)31-10-15(26)22-12-5-7-13(8-6-12)25(29)30/h5-9,11,16H,10H2,1-4H3/p+1.
What are the key properties of 2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 444.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 74513021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).