4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine

C19H23ClN2O — CID 148886768

IUPAC4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine
SMILESCOc1c(Cl)ncnc1CC[C@H]1CCC[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H23ClN2O/c1-23-18-17(21-13-22-19(18)20)11-10-14-6-5-9-16(12-14)15-7-3-2-4-8-15/h2-4,7-8,13-14,16H,5-6,9-12H2,1H3/t14-,16-/m1/s1
InChIKeyPECZAGRILSAGDF-GDBMZVCRSA-N
MW330.86 g/mol
LogP5.05
Rot. Bonds5

About 4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine

4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine (PubChem CID 148886768) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is 4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine.

Molecular Properties

Compound Name4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine
PubChem CID148886768
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine
SMILESCOc1c(Cl)ncnc1CC[C@H]1CCC[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H23ClN2O/c1-23-18-17(21-13-22-19(18)20)11-10-14-6-5-9-16(12-14)15-7-3-2-4-8-15/h2-4,7-8,13-14,16H,5-6,9-12H2,1H3/t14-,16-/m1/s1
InChIKeyPECZAGRILSAGDF-GDBMZVCRSA-N
XLogP5.05
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.86
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine?
The IUPAC name of 4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine (CID 148886768) is 4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine.
What is the SMILES notation for 4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine?
The canonical SMILES for 4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine is COc1c(Cl)ncnc1CC[C@H]1CCC[C@@H](c2ccccc2)C1.
What is the InChIKey of 4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine?
The InChIKey is PECZAGRILSAGDF-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H23ClN2O/c1-23-18-17(21-13-22-19(18)20)11-10-14-6-5-9-16(12-14)15-7-3-2-4-8-15/h2-4,7-8,13-14,16H,5-6,9-12H2,1H3/t14-,16-/m1/s1.
What are the key properties of 4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine?
4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine has a molecular weight of 330.86 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methoxy-6-[2-[(1R,3R)-3-phenylcyclohexyl]ethyl]pyrimidine is sourced from PubChem (CID 148886768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).