4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

C15H23N7O — CID 72854321

IUPAC4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
SMILESCOCCn1cnnc1CN(C)c1nc(N)nc2c1CCCC2
InChIInChI=1S/C15H23N7O/c1-21(9-13-20-17-10-22(13)7-8-23-2)14-11-5-3-4-6-12(11)18-15(16)19-14/h10H,3-9H2,1-2H3,(H2,16,18,19)
InChIKeyZUBWGQBFIXXSAA-UHFFFAOYSA-N
MW317.40 g/mol
LogP0.81
Rot. Bonds6

About 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine (PubChem CID 72854321) has the molecular formula C15H23N7O and a molecular weight of 317.40 g/mol. Its IUPAC name is 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
PubChem CID72854321
Molecular FormulaC15H23N7O
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Name4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
SMILESCOCCn1cnnc1CN(C)c1nc(N)nc2c1CCCC2
InChIInChI=1S/C15H23N7O/c1-21(9-13-20-17-10-22(13)7-8-23-2)14-11-5-3-4-6-12(11)18-15(16)19-14/h10H,3-9H2,1-2H3,(H2,16,18,19)
InChIKeyZUBWGQBFIXXSAA-UHFFFAOYSA-N
XLogP0.81
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The IUPAC name of 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine (CID 72854321) is 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The canonical SMILES for 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine is COCCn1cnnc1CN(C)c1nc(N)nc2c1CCCC2.
What is the InChIKey of 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
The InChIKey is ZUBWGQBFIXXSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O/c1-21(9-13-20-17-10-22(13)7-8-23-2)14-11-5-3-4-6-12(11)18-15(16)19-14/h10H,3-9H2,1-2H3,(H2,16,18,19).
What are the key properties of 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine?
4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine has a molecular weight of 317.40 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine is sourced from PubChem (CID 72854321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).