6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine

C21H32N6O+2 — CID 7011751

IUPAC6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine
SMILESCCOc1ccc2nc(NC3=[NH+]C[NH+]([C@@H]4CCCC[C@@H]4C)CN3)nc(C)c2c1
InChIInChI=1S/C21H30N6O/c1-4-28-16-9-10-18-17(11-16)15(3)24-21(25-18)26-20-22-12-27(13-23-20)19-8-6-5-7-14(19)2/h9-11,14,19H,4-8,12-13H2,1-3H3,(H2,22,23,24,25,26)/p+2/t14-,19+/m0/s1
InChIKeyYOFZYRBTBVRWFU-IFXJQAMLSA-P
MW384.53 g/mol
LogP0.17
Rot. Bonds4

About 6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine

6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine (PubChem CID 7011751) has the molecular formula C21H32N6O+2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine.

Molecular Properties

Compound Name6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine
PubChem CID7011751
Molecular FormulaC21H32N6O+2
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine
SMILESCCOc1ccc2nc(NC3=[NH+]C[NH+]([C@@H]4CCCC[C@@H]4C)CN3)nc(C)c2c1
InChIInChI=1S/C21H30N6O/c1-4-28-16-9-10-18-17(11-16)15(3)24-21(25-18)26-20-22-12-27(13-23-20)19-8-6-5-7-14(19)2/h9-11,14,19H,4-8,12-13H2,1-3H3,(H2,22,23,24,25,26)/p+2/t14-,19+/m0/s1
InChIKeyYOFZYRBTBVRWFU-IFXJQAMLSA-P
XLogP0.17
TPSA77.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine?
The IUPAC name of 6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine (CID 7011751) is 6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine.
What is the SMILES notation for 6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine?
The canonical SMILES for 6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine is CCOc1ccc2nc(NC3=[NH+]C[NH+]([C@@H]4CCCC[C@@H]4C)CN3)nc(C)c2c1.
What is the InChIKey of 6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine?
The InChIKey is YOFZYRBTBVRWFU-IFXJQAMLSA-P. The full InChI is InChI=1S/C21H30N6O/c1-4-28-16-9-10-18-17(11-16)15(3)24-21(25-18)26-20-22-12-27(13-23-20)19-8-6-5-7-14(19)2/h9-11,14,19H,4-8,12-13H2,1-3H3,(H2,22,23,24,25,26)/p+2/t14-,19+/m0/s1.
What are the key properties of 6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine?
6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine has a molecular weight of 384.53 g/mol, XLogP of 0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-methyl-N-[3-[(1R,2S)-2-methylcyclohexyl]-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]quinazolin-2-amine is sourced from PubChem (CID 7011751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).