4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide

C26H30FN5O2 — CID 1030043

IUPAC4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCCc1nc(C)nc(N2CCN(C(=O)Nc3ccccc3OC)CC2)c1Cc1cccc(F)c1
InChIInChI=1S/C26H30FN5O2/c1-4-22-21(17-19-8-7-9-20(27)16-19)25(29-18(2)28-22)31-12-14-32(15-13-31)26(33)30-23-10-5-6-11-24(23)34-3/h5-11,16H,4,12-15,17H2,1-3H3,(H,30,33)
InChIKeyHREZQMTWOIOKIW-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.44
Rot. Bonds6

About 4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide

4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 1030043) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
PubChem CID1030043
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCCc1nc(C)nc(N2CCN(C(=O)Nc3ccccc3OC)CC2)c1Cc1cccc(F)c1
InChIInChI=1S/C26H30FN5O2/c1-4-22-21(17-19-8-7-9-20(27)16-19)25(29-18(2)28-22)31-12-14-32(15-13-31)26(33)30-23-10-5-6-11-24(23)34-3/h5-11,16H,4,12-15,17H2,1-3H3,(H,30,33)
InChIKeyHREZQMTWOIOKIW-UHFFFAOYSA-N
XLogP4.44
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 1027771
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 42778524
1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1029941
N-(2-ethylphenyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 42664867
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3276012
N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 42778523
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 1029933
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4257801
4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 1027646
(4-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1029700
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
N-[4-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1030233

Frequently Asked Questions

What is the IUPAC name of 4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide (CID 1030043) is 4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide is CCc1nc(C)nc(N2CCN(C(=O)Nc3ccccc3OC)CC2)c1Cc1cccc(F)c1.
What is the InChIKey of 4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is HREZQMTWOIOKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-4-22-21(17-19-8-7-9-20(27)16-19)25(29-18(2)28-22)31-12-14-32(15-13-31)26(33)30-23-10-5-6-11-24(23)34-3/h5-11,16H,4,12-15,17H2,1-3H3,(H,30,33).
What are the key properties of 4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 1030043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).