N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide

C16H18N4O2 — CID 84601052

IUPACN-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
SMILESCOc1cc(NC(=O)N2CCCc3ccccc3C2)ncn1
InChIInChI=1S/C16H18N4O2/c1-22-15-9-14(17-11-18-15)19-16(21)20-8-4-7-12-5-2-3-6-13(12)10-20/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,17,18,19,21)
InChIKeyWAPKYUPQRANMMD-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.47
Rot. Bonds2

About N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide

N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide (PubChem CID 84601052) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
PubChem CID84601052
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC NameN-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
SMILESCOc1cc(NC(=O)N2CCCc3ccccc3C2)ncn1
InChIInChI=1S/C16H18N4O2/c1-22-15-9-14(17-11-18-15)19-16(21)20-8-4-7-12-5-2-3-6-13(12)10-20/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,17,18,19,21)
InChIKeyWAPKYUPQRANMMD-UHFFFAOYSA-N
XLogP2.47
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
The IUPAC name of N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide (CID 84601052) is N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide.
What is the SMILES notation for N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
The canonical SMILES for N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide is COc1cc(NC(=O)N2CCCc3ccccc3C2)ncn1.
What is the InChIKey of N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
The InChIKey is WAPKYUPQRANMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-22-15-9-14(17-11-18-15)19-16(21)20-8-4-7-12-5-2-3-6-13(12)10-20/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,17,18,19,21).
What are the key properties of N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide?
N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide has a molecular weight of 298.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide is sourced from PubChem (CID 84601052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).