2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine

C15H15ClFN3 — CID 107384986

IUPAC2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESNC1CCCCc2nc(-c3ccc(F)c(Cl)c3)ncc21
InChIInChI=1S/C15H15ClFN3/c16-11-7-9(5-6-12(11)17)15-19-8-10-13(18)3-1-2-4-14(10)20-15/h5-8,13H,1-4,18H2
InChIKeyPTKNAJKSSVFZLG-UHFFFAOYSA-N
MW291.76 g/mol
LogP3.66
Rot. Bonds1

About 2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine

2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (PubChem CID 107384986) has the molecular formula C15H15ClFN3 and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
PubChem CID107384986
Molecular FormulaC15H15ClFN3
Molecular Weight291.76 g/mol
Exact Mass291.09
IUPAC Name2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESNC1CCCCc2nc(-c3ccc(F)c(Cl)c3)ncc21
InChIInChI=1S/C15H15ClFN3/c16-11-7-9(5-6-12(11)17)15-19-8-10-13(18)3-1-2-4-14(10)20-15/h5-8,13H,1-4,18H2
InChIKeyPTKNAJKSSVFZLG-UHFFFAOYSA-N
XLogP3.66
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-Chlorophenyl)-4-pyrimidinamine
CID 2735804
2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 25070582
5-(3-Chlorophenyl)-2,4-pyrimidinediamine
CID 23423601
4-(4-Chlorostyryl)pyrimidin-2-amine
CID 5713976
2-Amino-9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine
CID 9862708
(S)-6-chloro-2-(pyridin-2-yl)-5-(2,4,6-trifluorophenyl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidin-4-amine
CID 11293409
9-chloro-7-(2-chlorophenyl)-6,7-dihydro-5H-pyrimido[5,4-d][2]benzazepine
CID 13202327
9-Chloro-2-methyl-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine
CID 13225498
9-chloro-7-(2-fluorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine
CID 13225499
9-chloro-7-(2-chlorophenyl)-2-methyl-5H-pyrimido[5,4-d][2]benzazepine
CID 13225500
2-Amino-9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepine
CID 13225504
2-amino-9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepine
CID 13225505

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (CID 107384986) is 2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is NC1CCCCc2nc(-c3ccc(F)c(Cl)c3)ncc21.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The InChIKey is PTKNAJKSSVFZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3/c16-11-7-9(5-6-12(11)17)15-19-8-10-13(18)3-1-2-4-14(10)20-15/h5-8,13H,1-4,18H2.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine has a molecular weight of 291.76 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is sourced from PubChem (CID 107384986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).