2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide

C21H19F3N4O — CID 122696109

IUPAC2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
SMILESO=C(CNCc1ccccc1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)17-8-6-16(7-9-17)19-10-18(27-14-28-19)12-26-20(29)13-25-11-15-4-2-1-3-5-15/h1-10,14,25H,11-13H2,(H,26,29)
InChIKeySBOPYNYPLRUNHI-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.57
Rot. Bonds7

About 2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide

2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide (PubChem CID 122696109) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
PubChem CID122696109
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
SMILESO=C(CNCc1ccccc1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)17-8-6-16(7-9-17)19-10-18(27-14-28-19)12-26-20(29)13-25-11-15-4-2-1-3-5-15/h1-10,14,25H,11-13H2,(H,26,29)
InChIKeySBOPYNYPLRUNHI-UHFFFAOYSA-N
XLogP3.57
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
CID 122261968
4-oxo-4-phenyl-N-[(6-phenylpyrimidin-4-yl)methyl]butanamide
CID 122261913
2-(2,4-difluorophenyl)-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
CID 122262058
2-(2-fluorophenoxy)-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
CID 122261805
2-(4-methoxyphenyl)-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
CID 122261746
1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one
CID 160989025
2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
CID 118222658
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 122262463
2,6-difluoro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261961
2-acetamido-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]acetamide
CID 122262517
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 122262877
2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
CID 122685644

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The IUPAC name of 2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide (CID 122696109) is 2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide is O=C(CNCc1ccccc1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1.
What is the InChIKey of 2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The InChIKey is SBOPYNYPLRUNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)17-8-6-16(7-9-17)19-10-18(27-14-28-19)12-26-20(29)13-25-11-15-4-2-1-3-5-15/h1-10,14,25H,11-13H2,(H,26,29).
What are the key properties of 2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide has a molecular weight of 400.40 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 122696109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).