2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine

C27H25ClN4 — CID 122470165

IUPAC2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine
SMILESCc1cc(C2[C@@H](c3ccccc3)C(c3cc(C)nc(Cl)n3)[C@@H]2c2ccccc2)nc(C)n1
InChIInChI=1S/C27H25ClN4/c1-16-14-21(31-18(3)29-16)25-23(19-10-6-4-7-11-19)26(22-15-17(2)30-27(28)32-22)24(25)20-12-8-5-9-13-20/h4-15,23-26H,1-3H3/t23-,24-,25?,26?/m1/s1
InChIKeyCTAUEBQBHFYKHG-TYPLQMOASA-N
MW440.98 g/mol
LogP6.29
Rot. Bonds4

About 2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine

2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine (PubChem CID 122470165) has the molecular formula C27H25ClN4 and a molecular weight of 440.98 g/mol. Its IUPAC name is 2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine.

Molecular Properties

Compound Name2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine
PubChem CID122470165
Molecular FormulaC27H25ClN4
Molecular Weight440.98 g/mol
Exact Mass440.18
IUPAC Name2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine
SMILESCc1cc(C2[C@@H](c3ccccc3)C(c3cc(C)nc(Cl)n3)[C@@H]2c2ccccc2)nc(C)n1
InChIInChI=1S/C27H25ClN4/c1-16-14-21(31-18(3)29-16)25-23(19-10-6-4-7-11-19)26(22-15-17(2)30-27(28)32-22)24(25)20-12-8-5-9-13-20/h4-15,23-26H,1-3H3/t23-,24-,25?,26?/m1/s1
InChIKeyCTAUEBQBHFYKHG-TYPLQMOASA-N
XLogP6.29
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine?
The IUPAC name of 2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine (CID 122470165) is 2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine.
What is the SMILES notation for 2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine?
The canonical SMILES for 2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine is Cc1cc(C2[C@@H](c3ccccc3)C(c3cc(C)nc(Cl)n3)[C@@H]2c2ccccc2)nc(C)n1.
What is the InChIKey of 2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine?
The InChIKey is CTAUEBQBHFYKHG-TYPLQMOASA-N. The full InChI is InChI=1S/C27H25ClN4/c1-16-14-21(31-18(3)29-16)25-23(19-10-6-4-7-11-19)26(22-15-17(2)30-27(28)32-22)24(25)20-12-8-5-9-13-20/h4-15,23-26H,1-3H3/t23-,24-,25?,26?/m1/s1.
What are the key properties of 2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine?
2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine has a molecular weight of 440.98 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2R,4R)-3-(2,6-dimethylpyrimidin-4-yl)-2,4-diphenylcyclobutyl]-6-methylpyrimidine is sourced from PubChem (CID 122470165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).