2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide

C21H21ClN6O4 — CID 121075125

IUPAC2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1
InChIInChI=1S/C21H21ClN6O4/c1-13-11-19(26-14-3-6-16(32-2)7-4-14)27-21(25-13)24-10-9-23-20(29)17-8-5-15(28(30)31)12-18(17)22/h3-8,11-12H,9-10H2,1-2H3,(H,23,29)(H2,24,25,26,27)
InChIKeyTVSQVSZZYZQPQV-UHFFFAOYSA-N
MW456.89 g/mol
LogP3.94
Rot. Bonds9

About 2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide

2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide (PubChem CID 121075125) has the molecular formula C21H21ClN6O4 and a molecular weight of 456.89 g/mol. Its IUPAC name is 2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide
PubChem CID121075125
Molecular FormulaC21H21ClN6O4
Molecular Weight456.89 g/mol
Exact Mass456.13
IUPAC Name2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1
InChIInChI=1S/C21H21ClN6O4/c1-13-11-19(26-14-3-6-16(32-2)7-4-14)27-21(25-13)24-10-9-23-20(29)17-8-5-15(28(30)31)12-18(17)22/h3-8,11-12H,9-10H2,1-2H3,(H,23,29)(H2,24,25,26,27)
InChIKeyTVSQVSZZYZQPQV-UHFFFAOYSA-N
XLogP3.94
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 122294680
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide
CID 122294736
4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075067
4-acetyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122294748
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075077
1-(2-chlorophenyl)-3-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 121075626
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 122294733
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 121075086
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide (CID 121075125) is 2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide is COc1ccc(Nc2cc(C)nc(NCCNC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1.
What is the InChIKey of 2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide?
The InChIKey is TVSQVSZZYZQPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O4/c1-13-11-19(26-14-3-6-16(32-2)7-4-14)27-21(25-13)24-10-9-23-20(29)17-8-5-15(28(30)31)12-18(17)22/h3-8,11-12H,9-10H2,1-2H3,(H,23,29)(H2,24,25,26,27).
What are the key properties of 2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide?
2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide has a molecular weight of 456.89 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 121075125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).