(2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide

C14H22Cl2N4O2 — CID 58630528

IUPAC(2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide
SMILESCCOCCNC(=O)[C@H](CC(C)C)Nc1cc(Cl)nc(Cl)n1
InChIInChI=1S/C14H22Cl2N4O2/c1-4-22-6-5-17-13(21)10(7-9(2)3)18-12-8-11(15)19-14(16)20-12/h8-10H,4-7H2,1-3H3,(H,17,21)(H,18,19,20)/t10-/m0/s1
InChIKeyYPRAYJFGYHDBHW-JTQLQIEISA-N
MW349.26 g/mol
LogP2.76
Rot. Bonds9

About (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide

(2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide (PubChem CID 58630528) has the molecular formula C14H22Cl2N4O2 and a molecular weight of 349.26 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide
PubChem CID58630528
Molecular FormulaC14H22Cl2N4O2
Molecular Weight349.26 g/mol
Exact Mass348.11
IUPAC Name(2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide
SMILESCCOCCNC(=O)[C@H](CC(C)C)Nc1cc(Cl)nc(Cl)n1
InChIInChI=1S/C14H22Cl2N4O2/c1-4-22-6-5-17-13(21)10(7-9(2)3)18-12-8-11(15)19-14(16)20-12/h8-10H,4-7H2,1-3H3,(H,17,21)(H,18,19,20)/t10-/m0/s1
InChIKeyYPRAYJFGYHDBHW-JTQLQIEISA-N
XLogP2.76
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide (CID 58630528) is (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide is CCOCCNC(=O)[C@H](CC(C)C)Nc1cc(Cl)nc(Cl)n1.
What is the InChIKey of (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide?
The InChIKey is YPRAYJFGYHDBHW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22Cl2N4O2/c1-4-22-6-5-17-13(21)10(7-9(2)3)18-12-8-11(15)19-14(16)20-12/h8-10H,4-7H2,1-3H3,(H,17,21)(H,18,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide?
(2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide has a molecular weight of 349.26 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichloropyrimidin-4-yl)amino]-N-(2-ethoxyethyl)-4-methylpentanamide is sourced from PubChem (CID 58630528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).