4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine

C17H19F3N4 — CID 112926668

IUPAC4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine
SMILESCc1cc(N2CCCCCC2)nc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C17H19F3N4/c1-11-10-14(24-8-4-2-3-5-9-24)23-17(21-11)22-13-7-6-12(18)15(19)16(13)20/h6-7,10H,2-5,8-9H2,1H3,(H,21,22,23)
InChIKeyYMEYYVHCCPDMRP-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.33
Rot. Bonds3

About 4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine

4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine (PubChem CID 112926668) has the molecular formula C17H19F3N4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine
PubChem CID112926668
Molecular FormulaC17H19F3N4
Molecular Weight336.36 g/mol
Exact Mass336.16
IUPAC Name4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine
SMILESCc1cc(N2CCCCCC2)nc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C17H19F3N4/c1-11-10-14(24-8-4-2-3-5-9-24)23-17(21-11)22-13-7-6-12(18)15(19)16(13)20/h6-7,10H,2-5,8-9H2,1H3,(H,21,22,23)
InChIKeyYMEYYVHCCPDMRP-UHFFFAOYSA-N
XLogP4.33
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-6-piperidin-1-yl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine
CID 112910147
N-(4-chloro-2-methylphenyl)-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909339
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910131
N-(2,5-dimethylphenyl)-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909317
4-(azepan-1-yl)-N-(2,6-dimethylphenyl)-6-methylpyrimidin-2-amine
CID 112926580
N-(4-tert-butylphenyl)-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910070
4-(azepan-1-yl)-N-(3,4-dichlorophenyl)-6-methylpyrimidin-2-amine
CID 112926654
6-piperidin-1-yl-N-(2,3,4-trifluorophenyl)pyrimidin-4-amine
CID 112856176
6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide
CID 107546277
N-(2,4-difluorophenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-amine
CID 112914275
methyl 3-[[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]amino]-4-chlorobenzoate
CID 112926627
(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)hydrazine
CID 80927767

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine (CID 112926668) is 4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine is Cc1cc(N2CCCCCC2)nc(Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine?
The InChIKey is YMEYYVHCCPDMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4/c1-11-10-14(24-8-4-2-3-5-9-24)23-17(21-11)22-13-7-6-12(18)15(19)16(13)20/h6-7,10H,2-5,8-9H2,1H3,(H,21,22,23).
What are the key properties of 4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine?
4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine has a molecular weight of 336.36 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-6-methyl-N-(2,3,4-trifluorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 112926668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).