(3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol

C16H24N4O — CID 71041781

IUPAC(3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc2cccc(C)c12
InChIInChI=1S/C16H24N4O/c1-3-4-7-12(9-10-21)18-15-14-11(2)6-5-8-13(14)19-16(17)20-15/h5-6,8,12,21H,3-4,7,9-10H2,1-2H3,(H3,17,18,19,20)/t12-/m0/s1
InChIKeyIENQNLKTULATIS-LBPRGKRZSA-N
MW288.39 g/mol
LogP2.87
Rot. Bonds7

About (3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol

(3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol (PubChem CID 71041781) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is (3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol
PubChem CID71041781
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc2cccc(C)c12
InChIInChI=1S/C16H24N4O/c1-3-4-7-12(9-10-21)18-15-14-11(2)6-5-8-13(14)19-16(17)20-15/h5-6,8,12,21H,3-4,7,9-10H2,1-2H3,(H3,17,18,19,20)/t12-/m0/s1
InChIKeyIENQNLKTULATIS-LBPRGKRZSA-N
XLogP2.87
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol?
The IUPAC name of (3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol (CID 71041781) is (3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol.
What is the SMILES notation for (3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol?
The canonical SMILES for (3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol is CCCC[C@@H](CCO)Nc1nc(N)nc2cccc(C)c12.
What is the InChIKey of (3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol?
The InChIKey is IENQNLKTULATIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N4O/c1-3-4-7-12(9-10-21)18-15-14-11(2)6-5-8-13(14)19-16(17)20-15/h5-6,8,12,21H,3-4,7,9-10H2,1-2H3,(H3,17,18,19,20)/t12-/m0/s1.
What are the key properties of (3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol?
(3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol has a molecular weight of 288.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol is sourced from PubChem (CID 71041781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).