methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate

C35H32N4O4 — CID 54582313

IUPACmethyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1N1CCN(C(=O)c2ncc(-c3ccc(OC)cc3)c(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C35H32N4O4/c1-23-8-10-25(11-9-23)32-30(24-12-14-28(42-2)15-13-24)22-36-33(37-32)34(40)39-18-16-38(17-19-39)31-21-27-7-5-4-6-26(27)20-29(31)35(41)43-3/h4-15,20-22H,16-19H2,1-3H3
InChIKeyZMZNSMSKTFUXDY-UHFFFAOYSA-N
MW572.67 g/mol
LogP6.03
Rot. Bonds6

About methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate

methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate (PubChem CID 54582313) has the molecular formula C35H32N4O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate
PubChem CID54582313
Molecular FormulaC35H32N4O4
Molecular Weight572.67 g/mol
Exact Mass572.24
IUPAC Namemethyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1N1CCN(C(=O)c2ncc(-c3ccc(OC)cc3)c(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C35H32N4O4/c1-23-8-10-25(11-9-23)32-30(24-12-14-28(42-2)15-13-24)22-36-33(37-32)34(40)39-18-16-38(17-19-39)31-21-27-7-5-4-6-26(27)20-29(31)35(41)43-3/h4-15,20-22H,16-19H2,1-3H3
InChIKeyZMZNSMSKTFUXDY-UHFFFAOYSA-N
XLogP6.03
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate?
The IUPAC name of methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate (CID 54582313) is methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate is COC(=O)c1cc2ccccc2cc1N1CCN(C(=O)c2ncc(-c3ccc(OC)cc3)c(-c3ccc(C)cc3)n2)CC1.
What is the InChIKey of methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate?
The InChIKey is ZMZNSMSKTFUXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4/c1-23-8-10-25(11-9-23)32-30(24-12-14-28(42-2)15-13-24)22-36-33(37-32)34(40)39-18-16-38(17-19-39)31-21-27-7-5-4-6-26(27)20-29(31)35(41)43-3/h4-15,20-22H,16-19H2,1-3H3.
What are the key properties of methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate?
methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate has a molecular weight of 572.67 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-(4-methoxyphenyl)-4-(4-methylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 54582313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).