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N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide

C17H18F3N5O — CID 156831539

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1
InChIInChI=1S/C17H18F3N5O/c1-10(26)21-8-11-2-4-13(5-3-11)24-16-22-9-14(17(18,19)20)15(25-16)23-12-6-7-12/h2-5,9,12H,6-8H2,1H3,(H,21,26)(H2,22,23,24,25)
InChIKeySLAZHWKVAHNMRR-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.45
Rot. Bonds6

About N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide

N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide (PubChem CID 156831539) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
PubChem CID156831539
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC NameN-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1
InChIInChI=1S/C17H18F3N5O/c1-10(26)21-8-11-2-4-13(5-3-11)24-16-22-9-14(17(18,19)20)15(25-16)23-12-6-7-12/h2-5,9,12H,6-8H2,1H3,(H,21,26)(H2,22,23,24,25)
InChIKeySLAZHWKVAHNMRR-UHFFFAOYSA-N
XLogP3.45
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide (CID 156831539) is N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide is CC(=O)NCc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1.
What is the InChIKey of N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide?
The InChIKey is SLAZHWKVAHNMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-10(26)21-8-11-2-4-13(5-3-11)24-16-22-9-14(17(18,19)20)15(25-16)23-12-6-7-12/h2-5,9,12H,6-8H2,1H3,(H,21,26)(H2,22,23,24,25).
What are the key properties of N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide?
N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide has a molecular weight of 365.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]acetamide is sourced from PubChem (CID 156831539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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