(4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide

C13H20N4O2 — CID 97350296

IUPAC(4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCC[C@H](C)CC2)ncn1
InChIInChI=1S/C13H20N4O2/c1-10-4-3-6-17(7-5-10)13(18)16-11-8-12(19-2)15-9-14-11/h8-10H,3-7H2,1-2H3,(H,14,15,16,18)/t10-/m0/s1
InChIKeyJGRQLVLZOYUCAE-JTQLQIEISA-N
MW264.33 g/mol
LogP2.14
Rot. Bonds2

About (4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide

(4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide (PubChem CID 97350296) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide
PubChem CID97350296
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCC[C@H](C)CC2)ncn1
InChIInChI=1S/C13H20N4O2/c1-10-4-3-6-17(7-5-10)13(18)16-11-8-12(19-2)15-9-14-11/h8-10H,3-7H2,1-2H3,(H,14,15,16,18)/t10-/m0/s1
InChIKeyJGRQLVLZOYUCAE-JTQLQIEISA-N
XLogP2.14
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide?
The IUPAC name of (4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide (CID 97350296) is (4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide.
What is the SMILES notation for (4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide?
The canonical SMILES for (4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide is COc1cc(NC(=O)N2CCC[C@H](C)CC2)ncn1.
What is the InChIKey of (4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide?
The InChIKey is JGRQLVLZOYUCAE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O2/c1-10-4-3-6-17(7-5-10)13(18)16-11-8-12(19-2)15-9-14-11/h8-10H,3-7H2,1-2H3,(H,14,15,16,18)/t10-/m0/s1.
What are the key properties of (4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide?
(4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide has a molecular weight of 264.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(6-methoxypyrimidin-4-yl)-4-methylazepane-1-carboxamide is sourced from PubChem (CID 97350296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).