5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide

C19H18ClN5O5 — CID 16841211

IUPAC5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide
SMILESCC(C)c1cnc2c(c1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H18ClN5O5/c1-9(2)12-8-21-16-14(18(27)24(4)19(28)23(16)3)15(12)22-17(26)11-7-10(20)5-6-13(11)25(29)30/h5-9H,1-4H3,(H,21,22,26)
InChIKeyPFKQCKBIUPVHLP-UHFFFAOYSA-N
MW431.84 g/mol
LogP2.57
Rot. Bonds4

About 5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide

5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide (PubChem CID 16841211) has the molecular formula C19H18ClN5O5 and a molecular weight of 431.84 g/mol. Its IUPAC name is 5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide
PubChem CID16841211
Molecular FormulaC19H18ClN5O5
Molecular Weight431.84 g/mol
Exact Mass431.10
IUPAC Name5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide
SMILESCC(C)c1cnc2c(c1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H18ClN5O5/c1-9(2)12-8-21-16-14(18(27)24(4)19(28)23(16)3)15(12)22-17(26)11-7-10(20)5-6-13(11)25(29)30/h5-9H,1-4H3,(H,21,22,26)
InChIKeyPFKQCKBIUPVHLP-UHFFFAOYSA-N
XLogP2.57
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-N-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)benzamide
CID 16840750
1-(4-chlorophenyl)-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)cyclopentane-1-carboxamide
CID 16841259
4-bromo-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)butanamide
CID 16841281
5-chloro-N-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide
CID 113218119
5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide
CID 43935383
5-chloro-N-(5-chloropyrazin-2-yl)-2-nitrobenzamide
CID 107595832
5-chloro-N-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-nitrobenzamide
CID 61042649
N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26921561
N-(3-chlorophenyl)-2-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 26844352
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162
5-chloro-N-(3,5-dichlorophenyl)-2-nitrobenzamide
CID 4556863
5-chloro-N-(4-methyl-1H-pyrazol-5-yl)-2-nitrobenzamide
CID 115629952

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide (CID 16841211) is 5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide is CC(C)c1cnc2c(c1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide?
The InChIKey is PFKQCKBIUPVHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O5/c1-9(2)12-8-21-16-14(18(27)24(4)19(28)23(16)3)15(12)22-17(26)11-7-10(20)5-6-13(11)25(29)30/h5-9H,1-4H3,(H,21,22,26).
What are the key properties of 5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide?
5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide has a molecular weight of 431.84 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide is sourced from PubChem (CID 16841211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).