6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile

C16H18N4O3 — CID 177380055

IUPAC6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile
SMILESCOc1cc2nc(C#N)nc(NC3CCOCC3)c2cc1OC
InChIInChI=1S/C16H18N4O3/c1-21-13-7-11-12(8-14(13)22-2)19-15(9-17)20-16(11)18-10-3-5-23-6-4-10/h7-8,10H,3-6H2,1-2H3,(H,18,19,20)
InChIKeySIBIEKBNDSBXHC-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.11
Rot. Bonds4

About 6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile

6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile (PubChem CID 177380055) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile.

Molecular Properties

Compound Name6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile
PubChem CID177380055
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile
SMILESCOc1cc2nc(C#N)nc(NC3CCOCC3)c2cc1OC
InChIInChI=1S/C16H18N4O3/c1-21-13-7-11-12(8-14(13)22-2)19-15(9-17)20-16(11)18-10-3-5-23-6-4-10/h7-8,10H,3-6H2,1-2H3,(H,18,19,20)
InChIKeySIBIEKBNDSBXHC-UHFFFAOYSA-N
XLogP2.11
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile?
The IUPAC name of 6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile (CID 177380055) is 6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile.
What is the SMILES notation for 6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile?
The canonical SMILES for 6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile is COc1cc2nc(C#N)nc(NC3CCOCC3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile?
The InChIKey is SIBIEKBNDSBXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-21-13-7-11-12(8-14(13)22-2)19-15(9-17)20-16(11)18-10-3-5-23-6-4-10/h7-8,10H,3-6H2,1-2H3,(H,18,19,20).
What are the key properties of 6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile?
6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile has a molecular weight of 314.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile is sourced from PubChem (CID 177380055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).