2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine

C17H17ClF3N3 — CID 155812763

IUPAC2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine
SMILESFc1cc(-c2cnc(Cl)nc2NC2CCCCCC2)cc(F)c1F
InChIInChI=1S/C17H17ClF3N3/c18-17-22-9-12(10-7-13(19)15(21)14(20)8-10)16(24-17)23-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2,(H,22,23,24)
InChIKeyJLWCOAWMCCOOCS-UHFFFAOYSA-N
MW355.79 g/mol
LogP5.35
Rot. Bonds3

About 2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine

2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine (PubChem CID 155812763) has the molecular formula C17H17ClF3N3 and a molecular weight of 355.79 g/mol. Its IUPAC name is 2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine
PubChem CID155812763
Molecular FormulaC17H17ClF3N3
Molecular Weight355.79 g/mol
Exact Mass355.11
IUPAC Name2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine
SMILESFc1cc(-c2cnc(Cl)nc2NC2CCCCCC2)cc(F)c1F
InChIInChI=1S/C17H17ClF3N3/c18-17-22-9-12(10-7-13(19)15(21)14(20)8-10)16(24-17)23-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2,(H,22,23,24)
InChIKeyJLWCOAWMCCOOCS-UHFFFAOYSA-N
XLogP5.35
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.79
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-2,4-pyrimidinediamine
CID 134761
5-((3-(Trifluoromethyl)phenyl)methyl)-2,4-pyrimidinediamine
CID 579834
2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 25070582
N*2*-Phenethyl-N*4*-((S)-1-phenyl-ethyl)-pyrimidine-2,4-diamine
CID 44393180
2,4-Diamino-5-benzylpyrimidine
CID 81752
5-Phenylpyrimidin-4-amine
CID 233337
5-Phenylpyrimidin-2-amine
CID 12343511
6-((3S,4S)-3-Amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl)-N,N-diethylpyrimidin-4-amine
CID 23647113
n2-[2-(4-Fluorophenyl)ethyl]-n4-(1-phenylethyl)pyrimidine-2,4-diamine
CID 9945703
5-(4,4-bis(4-fluorophenyl)-4,5-dihydro-1H-imidazol-2-yl)pyrimidine
CID 9967563
2,4-Diamino-5-(3-fluorobenzyl)pyrimidine
CID 14999831
2,4-Diamino-5-(4-fluorobenzyl)pyrimidine
CID 14999835

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine (CID 155812763) is 2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine is Fc1cc(-c2cnc(Cl)nc2NC2CCCCCC2)cc(F)c1F.
What is the InChIKey of 2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The InChIKey is JLWCOAWMCCOOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3/c18-17-22-9-12(10-7-13(19)15(21)14(20)8-10)16(24-17)23-11-5-3-1-2-4-6-11/h7-9,11H,1-6H2,(H,22,23,24).
What are the key properties of 2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine has a molecular weight of 355.79 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cycloheptyl-5-(3,4,5-trifluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 155812763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).