1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide

C21H28ClN5O — CID 44523652

IUPAC1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2cc(C)nc(Nc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C21H28ClN5O/c1-4-26(5-2)20(28)16-7-6-12-27(14-16)19-13-15(3)23-21(25-19)24-18-10-8-17(22)9-11-18/h8-11,13,16H,4-7,12,14H2,1-3H3,(H,23,24,25)
InChIKeyQJFLRRRVEZXWJZ-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.27
Rot. Bonds6

About 1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide

1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 44523652) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID44523652
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2cc(C)nc(Nc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C21H28ClN5O/c1-4-26(5-2)20(28)16-7-6-12-27(14-16)19-13-15(3)23-21(25-19)24-18-10-8-17(22)9-11-18/h8-11,13,16H,4-7,12,14H2,1-3H3,(H,23,24,25)
InChIKeyQJFLRRRVEZXWJZ-UHFFFAOYSA-N
XLogP4.27
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide (CID 44523652) is 1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2cc(C)nc(Nc3ccc(Cl)cc3)n2)C1.
What is the InChIKey of 1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is QJFLRRRVEZXWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-4-26(5-2)20(28)16-7-6-12-27(14-16)19-13-15(3)23-21(25-19)24-18-10-8-17(22)9-11-18/h8-11,13,16H,4-7,12,14H2,1-3H3,(H,23,24,25).
What are the key properties of 1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide?
1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 401.94 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 44523652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).