2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid

C29H22ClN3O2S — CID 53317142

IUPAC2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)c1cccc2ccccc12
InChIInChI=1S/C29H22ClN3O2S/c30-25-17-26(31-18-19-13-15-21(16-14-19)20-7-2-1-3-8-20)33-29(32-25)36-27(28(34)35)24-12-6-10-22-9-4-5-11-23(22)24/h1-17,27H,18H2,(H,34,35)(H,31,32,33)
InChIKeyQFMUDXVVQZURLV-UHFFFAOYSA-N
MW512.03 g/mol
LogP7.48
Rot. Bonds8

About 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid

2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (PubChem CID 53317142) has the molecular formula C29H22ClN3O2S and a molecular weight of 512.03 g/mol. Its IUPAC name is 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
PubChem CID53317142
Molecular FormulaC29H22ClN3O2S
Molecular Weight512.03 g/mol
Exact Mass511.11
IUPAC Name2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)c1cccc2ccccc12
InChIInChI=1S/C29H22ClN3O2S/c30-25-17-26(31-18-19-13-15-21(16-14-19)20-7-2-1-3-8-20)33-29(32-25)36-27(28(34)35)24-12-6-10-22-9-4-5-11-23(22)24/h1-17,27H,18H2,(H,34,35)(H,31,32,33)
InChIKeyQFMUDXVVQZURLV-UHFFFAOYSA-N
XLogP7.48
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The IUPAC name of 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (CID 53317142) is 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The canonical SMILES for 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is O=C(O)C(Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)c1cccc2ccccc12.
What is the InChIKey of 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The InChIKey is QFMUDXVVQZURLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O2S/c30-25-17-26(31-18-19-13-15-21(16-14-19)20-7-2-1-3-8-20)33-29(32-25)36-27(28(34)35)24-12-6-10-22-9-4-5-11-23(22)24/h1-17,27H,18H2,(H,34,35)(H,31,32,33).
What are the key properties of 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid has a molecular weight of 512.03 g/mol, XLogP of 7.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[(4-phenylphenyl)methylamino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 53317142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).