4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride

C22H20ClN3O2 — CID 139224135

IUPAC4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride
SMILESCl.NC(=O)c1ccc(C2=NCC(C(=O)c3ccc4ccccc4c3)CN2)cc1
InChIInChI=1S/C22H19N3O2.ClH/c23-21(27)15-6-8-16(9-7-15)22-24-12-19(13-25-22)20(26)18-10-5-14-3-1-2-4-17(14)11-18;/h1-11,19H,12-13H2,(H2,23,27)(H,24,25);1H
InChIKeySHRPFYCYWDEJMQ-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.21
Rot. Bonds4

About 4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride

4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride (PubChem CID 139224135) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride
PubChem CID139224135
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride
SMILESCl.NC(=O)c1ccc(C2=NCC(C(=O)c3ccc4ccccc4c3)CN2)cc1
InChIInChI=1S/C22H19N3O2.ClH/c23-21(27)15-6-8-16(9-7-15)22-24-12-19(13-25-22)20(26)18-10-5-14-3-1-2-4-17(14)11-18;/h1-11,19H,12-13H2,(H2,23,27)(H,24,25);1H
InChIKeySHRPFYCYWDEJMQ-UHFFFAOYSA-N
XLogP3.21
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride?
The IUPAC name of 4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride (CID 139224135) is 4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride?
The canonical SMILES for 4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride is Cl.NC(=O)c1ccc(C2=NCC(C(=O)c3ccc4ccccc4c3)CN2)cc1.
What is the InChIKey of 4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride?
The InChIKey is SHRPFYCYWDEJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2.ClH/c23-21(27)15-6-8-16(9-7-15)22-24-12-19(13-25-22)20(26)18-10-5-14-3-1-2-4-17(14)11-18;/h1-11,19H,12-13H2,(H2,23,27)(H,24,25);1H.
What are the key properties of 4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride?
4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride has a molecular weight of 393.87 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(naphthalene-2-carbonyl)-1,4,5,6-tetrahydropyrimidin-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 139224135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).