4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine

C13H17N5 — CID 166645412

IUPAC4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine
SMILESC=NNc1nc(C)c2cccc(NC(C)C)c2n1
InChIInChI=1S/C13H17N5/c1-8(2)15-11-7-5-6-10-9(3)16-13(18-14-4)17-12(10)11/h5-8,15H,4H2,1-3H3,(H,16,17,18)
InChIKeyTUKWTERVLOSOQP-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.79
Rot. Bonds4

About 4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine

4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine (PubChem CID 166645412) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine.

Molecular Properties

Compound Name4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine
PubChem CID166645412
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine
SMILESC=NNc1nc(C)c2cccc(NC(C)C)c2n1
InChIInChI=1S/C13H17N5/c1-8(2)15-11-7-5-6-10-9(3)16-13(18-14-4)17-12(10)11/h5-8,15H,4H2,1-3H3,(H,16,17,18)
InChIKeyTUKWTERVLOSOQP-UHFFFAOYSA-N
XLogP2.79
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine?
The IUPAC name of 4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine (CID 166645412) is 4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine.
What is the SMILES notation for 4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine?
The canonical SMILES for 4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine is C=NNc1nc(C)c2cccc(NC(C)C)c2n1.
What is the InChIKey of 4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine?
The InChIKey is TUKWTERVLOSOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-8(2)15-11-7-5-6-10-9(3)16-13(18-14-4)17-12(10)11/h5-8,15H,4H2,1-3H3,(H,16,17,18).
What are the key properties of 4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine?
4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine has a molecular weight of 243.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-N-(methylideneamino)-8-N-propan-2-ylquinazoline-2,8-diamine is sourced from PubChem (CID 166645412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).