2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide

C22H21ClFN5O2 — CID 155393255

IUPAC2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCC1CNCCN1c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIInChI=1S/C22H21ClFN5O2/c1-13-12-26-8-9-29(13)20-11-18(21(25)30)27-22(28-20)14-2-5-16(6-3-14)31-19-7-4-15(23)10-17(19)24/h2-7,10-11,13,26H,8-9,12H2,1H3,(H2,25,30)
InChIKeyANEDNIRYQVDASW-UHFFFAOYSA-N
MW441.89 g/mol
LogP3.63
Rot. Bonds5

About 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide

2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 155393255) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide
PubChem CID155393255
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCC1CNCCN1c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIInChI=1S/C22H21ClFN5O2/c1-13-12-26-8-9-29(13)20-11-18(21(25)30)27-22(28-20)14-2-5-16(6-3-14)31-19-7-4-15(23)10-17(19)24/h2-7,10-11,13,26H,8-9,12H2,1H3,(H2,25,30)
InChIKeyANEDNIRYQVDASW-UHFFFAOYSA-N
XLogP3.63
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 155393255) is 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide is CC1CNCCN1c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1.
What is the InChIKey of 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is ANEDNIRYQVDASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-13-12-26-8-9-29(13)20-11-18(21(25)30)27-22(28-20)14-2-5-16(6-3-14)31-19-7-4-15(23)10-17(19)24/h2-7,10-11,13,26H,8-9,12H2,1H3,(H2,25,30).
What are the key properties of 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide?
2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 441.89 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 155393255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).