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

C17H20ClN3 — CID 63486503

IUPAC2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCCNc1nc(-c2cccc(Cl)c2)nc2c1CCCCC2
InChIInChI=1S/C17H20ClN3/c1-2-19-17-14-9-4-3-5-10-15(14)20-16(21-17)12-7-6-8-13(18)11-12/h6-8,11H,2-5,9-10H2,1H3,(H,19,20,21)
InChIKeyFOKGTCRXHUKFPN-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.50
Rot. Bonds3

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

2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 63486503) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID63486503
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCCNc1nc(-c2cccc(Cl)c2)nc2c1CCCCC2
InChIInChI=1S/C17H20ClN3/c1-2-19-17-14-9-4-3-5-10-15(14)20-16(21-17)12-7-6-8-13(18)11-12/h6-8,11H,2-5,9-10H2,1H3,(H,19,20,21)
InChIKeyFOKGTCRXHUKFPN-UHFFFAOYSA-N
XLogP4.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of 2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 63486503) is 2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for 2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is CCNc1nc(-c2cccc(Cl)c2)nc2c1CCCCC2.
What is the InChIKey of 2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is FOKGTCRXHUKFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-2-19-17-14-9-4-3-5-10-15(14)20-16(21-17)12-7-6-8-13(18)11-12/h6-8,11H,2-5,9-10H2,1H3,(H,19,20,21).
What are the key properties of 2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 301.82 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 63486503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).