5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine

C20H21ClFN5O — CID 20779084

IUPAC5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine
SMILESCOc1ncc(-c2ccc(F)c(Cl)c2)c(N2CCC(c3nc[nH]c3C)CC2)n1
InChIInChI=1S/C20H21ClFN5O/c1-12-18(25-11-24-12)13-5-7-27(8-6-13)19-15(10-23-20(26-19)28-2)14-3-4-17(22)16(21)9-14/h3-4,9-11,13H,5-8H2,1-2H3,(H,24,25)
InChIKeyUEOAEDYBCIOABB-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.36
Rot. Bonds4

About 5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine

5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine (PubChem CID 20779084) has the molecular formula C20H21ClFN5O and a molecular weight of 401.87 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine
PubChem CID20779084
Molecular FormulaC20H21ClFN5O
Molecular Weight401.87 g/mol
Exact Mass401.14
IUPAC Name5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine
SMILESCOc1ncc(-c2ccc(F)c(Cl)c2)c(N2CCC(c3nc[nH]c3C)CC2)n1
InChIInChI=1S/C20H21ClFN5O/c1-12-18(25-11-24-12)13-5-7-27(8-6-13)19-15(10-23-20(26-19)28-2)14-3-4-17(22)16(21)9-14/h3-4,9-11,13H,5-8H2,1-2H3,(H,24,25)
InChIKeyUEOAEDYBCIOABB-UHFFFAOYSA-N
XLogP4.36
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine (CID 20779084) is 5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine is COc1ncc(-c2ccc(F)c(Cl)c2)c(N2CCC(c3nc[nH]c3C)CC2)n1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine?
The InChIKey is UEOAEDYBCIOABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O/c1-12-18(25-11-24-12)13-5-7-27(8-6-13)19-15(10-23-20(26-19)28-2)14-3-4-17(22)16(21)9-14/h3-4,9-11,13H,5-8H2,1-2H3,(H,24,25).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine?
5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine has a molecular weight of 401.87 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-2-methoxy-4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 20779084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).