[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone

C33H30N4O2 — CID 54586174

IUPAC[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C33H30N4O2/c1-23-7-9-26(10-8-23)31-30(25-12-15-29(39-2)16-13-25)22-34-32(35-31)33(38)37-19-17-36(18-20-37)28-14-11-24-5-3-4-6-27(24)21-28/h3-16,21-22H,17-20H2,1-2H3
InChIKeyVUUCXUUURNKIIG-UHFFFAOYSA-N
MW514.63 g/mol
LogP6.24
Rot. Bonds5

About [5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone

[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone (PubChem CID 54586174) has the molecular formula C33H30N4O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone
PubChem CID54586174
Molecular FormulaC33H30N4O2
Molecular Weight514.63 g/mol
Exact Mass514.24
IUPAC Name[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C33H30N4O2/c1-23-7-9-26(10-8-23)31-30(25-12-15-29(39-2)16-13-25)22-34-32(35-31)33(38)37-19-17-36(18-20-37)28-14-11-24-5-3-4-6-27(24)21-28/h3-16,21-22H,17-20H2,1-2H3
InChIKeyVUUCXUUURNKIIG-UHFFFAOYSA-N
XLogP6.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone (CID 54586174) is [5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone is COc1ccc(-c2cnc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone?
The InChIKey is VUUCXUUURNKIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O2/c1-23-7-9-26(10-8-23)31-30(25-12-15-29(39-2)16-13-25)22-34-32(35-31)33(38)37-19-17-36(18-20-37)28-14-11-24-5-3-4-6-27(24)21-28/h3-16,21-22H,17-20H2,1-2H3.
What are the key properties of [5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone?
[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone has a molecular weight of 514.63 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-(4-naphthalen-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 54586174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).