N-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide

C22H21BrFN5O2 — CID 53103893

IUPACN-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)Nc4ccc(Br)cc4F)CC3)ncn2)cc1
InChIInChI=1S/C22H21BrFN5O2/c1-31-17-5-2-15(3-6-17)20-13-21(26-14-25-20)28-8-10-29(11-9-28)22(30)27-19-7-4-16(23)12-18(19)24/h2-7,12-14H,8-11H2,1H3,(H,27,30)
InChIKeyDAZJECBGPYPGFB-UHFFFAOYSA-N
MW486.35 g/mol
LogP4.41
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 53103893) has the molecular formula C22H21BrFN5O2 and a molecular weight of 486.35 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID53103893
Molecular FormulaC22H21BrFN5O2
Molecular Weight486.35 g/mol
Exact Mass485.09
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1ccc(-c2cc(N3CCN(C(=O)Nc4ccc(Br)cc4F)CC3)ncn2)cc1
InChIInChI=1S/C22H21BrFN5O2/c1-31-17-5-2-15(3-6-17)20-13-21(26-14-25-20)28-8-10-29(11-9-28)22(30)27-19-7-4-16(23)12-18(19)24/h2-7,12-14H,8-11H2,1H3,(H,27,30)
InChIKeyDAZJECBGPYPGFB-UHFFFAOYSA-N
XLogP4.41
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide (CID 53103893) is N-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide is COc1ccc(-c2cc(N3CCN(C(=O)Nc4ccc(Br)cc4F)CC3)ncn2)cc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is DAZJECBGPYPGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN5O2/c1-31-17-5-2-15(3-6-17)20-13-21(26-14-25-20)28-8-10-29(11-9-28)22(30)27-19-7-4-16(23)12-18(19)24/h2-7,12-14H,8-11H2,1H3,(H,27,30).
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 486.35 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 53103893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).