6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine

C18H21N7 — CID 19143714

IUPAC6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine
SMILESNc1c(NCCC2=CCCCC2)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C18H21N7/c19-16-17(20-11-10-13-6-2-1-3-7-13)21-12-22-18(16)25-15-9-5-4-8-14(15)23-24-25/h4-6,8-9,12H,1-3,7,10-11,19H2,(H,20,21,22)
InChIKeyZPTIHPSYGIFOLN-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.10
Rot. Bonds5

About 6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine

6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine (PubChem CID 19143714) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is 6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine
PubChem CID19143714
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine
SMILESNc1c(NCCC2=CCCCC2)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C18H21N7/c19-16-17(20-11-10-13-6-2-1-3-7-13)21-12-22-18(16)25-15-9-5-4-8-14(15)23-24-25/h4-6,8-9,12H,1-3,7,10-11,19H2,(H,20,21,22)
InChIKeyZPTIHPSYGIFOLN-UHFFFAOYSA-N
XLogP3.10
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine
CID 19135548
4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138548
4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5,6-triamine
CID 19137103
4-N-[2-(cyclohexen-1-yl)ethyl]-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 19137648
4-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-ethylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138370
6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19143608
4-N-[2-(cyclohexen-1-yl)ethyl]-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 19140440
6-(benzotriazol-1-yl)-4-N-(4-butylphenyl)pyrimidine-4,5-diamine
CID 22540169
6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19148985
6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19148004
4-N-[2-(cyclohexen-1-yl)ethyl]quinazoline-4,7-diamine
CID 107846044
6-(benzotriazol-1-yl)-4-N-(3-methyl-2-pyridinyl)pyrimidine-4,5-diamine
CID 19144715

Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine (CID 19143714) is 6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine is Nc1c(NCCC2=CCCCC2)ncnc1-n1nnc2ccccc21.
What is the InChIKey of 6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine?
The InChIKey is ZPTIHPSYGIFOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7/c19-16-17(20-11-10-13-6-2-1-3-7-13)21-12-22-18(16)25-15-9-5-4-8-14(15)23-24-25/h4-6,8-9,12H,1-3,7,10-11,19H2,(H,20,21,22).
What are the key properties of 6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine?
6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine has a molecular weight of 335.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-1-yl)-4-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19143714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).