N-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide

C21H13Cl2N5O3 — CID 15915121

IUPACN-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide
SMILESCc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2n1
InChIInChI=1S/C21H13Cl2N5O3/c1-11-24-10-13-9-15(18-16(22)3-2-4-17(18)23)20(26-19(13)25-11)27-21(29)12-5-7-14(8-6-12)28(30)31/h2-10H,1H3,(H,24,25,26,27,29)
InChIKeyFFDJWCPXTSBDHO-UHFFFAOYSA-N
MW454.27 g/mol
LogP5.47
Rot. Bonds4

About N-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide

N-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide (PubChem CID 15915121) has the molecular formula C21H13Cl2N5O3 and a molecular weight of 454.27 g/mol. Its IUPAC name is N-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide
PubChem CID15915121
Molecular FormulaC21H13Cl2N5O3
Molecular Weight454.27 g/mol
Exact Mass453.04
IUPAC NameN-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide
SMILESCc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2n1
InChIInChI=1S/C21H13Cl2N5O3/c1-11-24-10-13-9-15(18-16(22)3-2-4-17(18)23)20(26-19(13)25-11)27-21(29)12-5-7-14(8-6-12)28(30)31/h2-10H,1H3,(H,24,25,26,27,29)
InChIKeyFFDJWCPXTSBDHO-UHFFFAOYSA-N
XLogP5.47
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.27
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-nitro-N-[6-[(4-nitrobenzoyl)amino]-2-pyridinyl]benzamide
CID 4320566
N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide
CID 3084759
N-(2-chloro-4,6-dimethylphenyl)-4-nitrobenzamide
CID 2673711
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 19335373
N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide
CID 2322667
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
3,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3339172
N-[7-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-4-nitrobenzamide
CID 4919434
N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide
CID 4617530
N-(3-bromo-5-nitro-2-pyridinyl)benzamide
CID 19784083
N-(3-chloro-4-hydroxyphenyl)-4-nitrobenzamide
CID 4636309
N-[4-chloro-5-fluoro-2-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4158192

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide?
The IUPAC name of N-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide (CID 15915121) is N-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide?
The canonical SMILES for N-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide is Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2n1.
What is the InChIKey of N-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide?
The InChIKey is FFDJWCPXTSBDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5O3/c1-11-24-10-13-9-15(18-16(22)3-2-4-17(18)23)20(26-19(13)25-11)27-21(29)12-5-7-14(8-6-12)28(30)31/h2-10H,1H3,(H,24,25,26,27,29).
What are the key properties of N-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide?
N-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide has a molecular weight of 454.27 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,6-dichlorophenyl)-2-methylpyrido[2,3-d]pyrimidin-7-yl]-4-nitrobenzamide is sourced from PubChem (CID 15915121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).