(6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C8H12N4O — CID 136690169

IUPAC(6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESNc1nc2c(c(=O)[nH]1)C[C@@H](N)CC2
InChIInChI=1S/C8H12N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h4H,1-3,9H2,(H3,10,11,12,13)/t4-/m0/s1
InChIKeyMKWLSOULKFHRCB-BYPYZUCNSA-N
MW180.21 g/mol
LogP-0.83
Rot. Bonds

About (6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one

(6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 136690169) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is (6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name(6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID136690169
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name(6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESNc1nc2c(c(=O)[nH]1)C[C@@H](N)CC2
InChIInChI=1S/C8H12N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h4H,1-3,9H2,(H3,10,11,12,13)/t4-/m0/s1
InChIKeyMKWLSOULKFHRCB-BYPYZUCNSA-N
XLogP-0.83
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of (6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 136690169) is (6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for (6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for (6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one is Nc1nc2c(c(=O)[nH]1)C[C@@H](N)CC2.
What is the InChIKey of (6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is MKWLSOULKFHRCB-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H12N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h4H,1-3,9H2,(H3,10,11,12,13)/t4-/m0/s1.
What are the key properties of (6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
(6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 180.21 g/mol, XLogP of -0.83, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,6-diamino-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 136690169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).