5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one

C17H23N7O — CID 169377567

IUPAC5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one
SMILESCN1C(=O)NCc2c1cccc2N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C17H23N7O/c1-23-12-6-5-7-13(11(12)10-20-16(23)25)24-15(19)21-14(18)22-17(24)8-3-2-4-9-17/h5-7H,2-4,8-10H2,1H3,(H,20,25)(H4,18,19,21,22)
InChIKeyURMTWYJFVIKNQV-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.46
Rot. Bonds1

About 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one

5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one (PubChem CID 169377567) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one
PubChem CID169377567
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one
SMILESCN1C(=O)NCc2c1cccc2N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C17H23N7O/c1-23-12-6-5-7-13(11(12)10-20-16(23)25)24-15(19)21-14(18)22-17(24)8-3-2-4-9-17/h5-7H,2-4,8-10H2,1H3,(H,20,25)(H4,18,19,21,22)
InChIKeyURMTWYJFVIKNQV-UHFFFAOYSA-N
XLogP1.46
TPSA112.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one (CID 169377567) is 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one is CN1C(=O)NCc2c1cccc2N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one?
The InChIKey is URMTWYJFVIKNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O/c1-23-12-6-5-7-13(11(12)10-20-16(23)25)24-15(19)21-14(18)22-17(24)8-3-2-4-9-17/h5-7H,2-4,8-10H2,1H3,(H,20,25)(H4,18,19,21,22).
What are the key properties of 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one?
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one has a molecular weight of 341.42 g/mol, XLogP of 1.46, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1-methyl-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 169377567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).