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

C13H18N6 — CID 107385367

IUPACN-ethyl-2-(2H-triazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESCCNC1CCCCc2nc(-c3cn[nH]n3)ncc21
InChIInChI=1S/C13H18N6/c1-2-14-10-5-3-4-6-11-9(10)7-15-13(17-11)12-8-16-19-18-12/h7-8,10,14H,2-6H2,1H3,(H,16,18,19)
InChIKeyBDHDNWKTTUJQEE-UHFFFAOYSA-N
MW258.33 g/mol
LogP1.64
Rot. Bonds3

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

N-ethyl-2-(2H-triazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (PubChem CID 107385367) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is N-ethyl-2-(2H-triazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.

Molecular Properties

Compound NameN-ethyl-2-(2H-triazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
PubChem CID107385367
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC NameN-ethyl-2-(2H-triazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESCCNC1CCCCc2nc(-c3cn[nH]n3)ncc21
InChIInChI=1S/C13H18N6/c1-2-14-10-5-3-4-6-11-9(10)7-15-13(17-11)12-8-16-19-18-12/h7-8,10,14H,2-6H2,1H3,(H,16,18,19)
InChIKeyBDHDNWKTTUJQEE-UHFFFAOYSA-N
XLogP1.64
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107385247
N-ethyl-2-pyrimidin-2-yl-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62009306
2-cyclopentyl-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107385325
N-ethyl-2-(4-methyl-3-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107385347
2-(5-bromo-3-pyridinyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107385294
N-ethyl-2-(ethylsulfanylmethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107385270
2-(3,4-dichlorophenyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62008112
2-[cyclopropyl(methoxy)methyl]-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107385373
2-(5-bromothiophen-2-yl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62008297
N-ethyl-2-propan-2-yl-5,6,7,8-tetrahydroquinazolin-5-amine
CID 62009095
N-ethyl-2-(2-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
CID 114554257
2-(1-ethoxyethyl)-N-ethyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
CID 107385252

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2H-triazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The IUPAC name of N-ethyl-2-(2H-triazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (CID 107385367) is N-ethyl-2-(2H-triazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.
What is the SMILES notation for N-ethyl-2-(2H-triazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The canonical SMILES for N-ethyl-2-(2H-triazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is CCNC1CCCCc2nc(-c3cn[nH]n3)ncc21.
What is the InChIKey of N-ethyl-2-(2H-triazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The InChIKey is BDHDNWKTTUJQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6/c1-2-14-10-5-3-4-6-11-9(10)7-15-13(17-11)12-8-16-19-18-12/h7-8,10,14H,2-6H2,1H3,(H,16,18,19).
What are the key properties of N-ethyl-2-(2H-triazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
N-ethyl-2-(2H-triazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine has a molecular weight of 258.33 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2H-triazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is sourced from PubChem (CID 107385367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).