5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid

C19H16Cl2N4O3 — CID 71283118

IUPAC5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid
SMILESCN(CC(=O)NCc1cncnc1)c1cc(C(=O)O)cc2cc(Cl)cc(Cl)c12
InChIInChI=1S/C19H16Cl2N4O3/c1-25(9-17(26)24-8-11-6-22-10-23-7-11)16-4-13(19(27)28)2-12-3-14(20)5-15(21)18(12)16/h2-7,10H,8-9H2,1H3,(H,24,26)(H,27,28)
InChIKeyUYJZYEVERXSXML-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.39
Rot. Bonds6

About 5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid

5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid (PubChem CID 71283118) has the molecular formula C19H16Cl2N4O3 and a molecular weight of 419.27 g/mol. Its IUPAC name is 5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid
PubChem CID71283118
Molecular FormulaC19H16Cl2N4O3
Molecular Weight419.27 g/mol
Exact Mass418.06
IUPAC Name5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid
SMILESCN(CC(=O)NCc1cncnc1)c1cc(C(=O)O)cc2cc(Cl)cc(Cl)c12
InChIInChI=1S/C19H16Cl2N4O3/c1-25(9-17(26)24-8-11-6-22-10-23-7-11)16-4-13(19(27)28)2-12-3-14(20)5-15(21)18(12)16/h2-7,10H,8-9H2,1H3,(H,24,26)(H,27,28)
InChIKeyUYJZYEVERXSXML-UHFFFAOYSA-N
XLogP3.39
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-dichloro-4-[methyl(pyrimidine-2-carbonyl)amino]naphthalene-2-carboxylic acid
CID 71283396
4-[benzoyl(benzyl)amino]-5,7-dichloronaphthalene-2-carboxylic acid
CID 71283525
methyl 5,7-dichloro-4-[[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]amino]naphthalene-2-carboxylate
CID 71283621
5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 67479389
5-chloro-6-[[2-(ethylamino)-2-oxoethyl]-methylamino]pyridine-3-carboxylic acid
CID 54980980
N-benzyl-2-[(3,5-dichlorophenyl)methyl-methylamino]acetamide
CID 52683480
2-(2,4-dichloro-N-methylsulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 6489838
5,7-dichloro-4-[(2-methylpyrimidine-4-carbonyl)amino]naphthalene-2-carboxylic acid
CID 71283341
2-[N-acetyl-4-chloro-2-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide
CID 113179357
N-methyl-N-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]naphthalene-2-carboxamide
CID 162670116
6-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]-5-methylpyridine-3-carboxylic acid
CID 80632539
2-(N-acetyl-2,4-dichloroanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 113179578

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid (CID 71283118) is 5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid is CN(CC(=O)NCc1cncnc1)c1cc(C(=O)O)cc2cc(Cl)cc(Cl)c12.
What is the InChIKey of 5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid?
The InChIKey is UYJZYEVERXSXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3/c1-25(9-17(26)24-8-11-6-22-10-23-7-11)16-4-13(19(27)28)2-12-3-14(20)5-15(21)18(12)16/h2-7,10H,8-9H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid?
5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid has a molecular weight of 419.27 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-[methyl-[2-oxo-2-(pyrimidin-5-ylmethylamino)ethyl]amino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 71283118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).