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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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).