5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine

C18H24N4O — CID 66924361

IUPAC5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine
SMILESCC1(C)[C@H]2CC[C@@H](COc3cccc4nc(N)nc(N)c34)[C@H]1C2
InChIInChI=1S/C18H24N4O/c1-18(2)11-7-6-10(12(18)8-11)9-23-14-5-3-4-13-15(14)16(19)22-17(20)21-13/h3-5,10-12H,6-9H2,1-2H3,(H4,19,20,21,22)/t10-,11-,12+/m0/s1
InChIKeyJIUXHVIDHCIAAW-SDDRHHMPSA-N
MW312.42 g/mol
LogP3.25
Rot. Bonds3

About 5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine

5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine (PubChem CID 66924361) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine
PubChem CID66924361
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine
SMILESCC1(C)[C@H]2CC[C@@H](COc3cccc4nc(N)nc(N)c34)[C@H]1C2
InChIInChI=1S/C18H24N4O/c1-18(2)11-7-6-10(12(18)8-11)9-23-14-5-3-4-13-15(14)16(19)22-17(20)21-13/h3-5,10-12H,6-9H2,1-2H3,(H4,19,20,21,22)/t10-,11-,12+/m0/s1
InChIKeyJIUXHVIDHCIAAW-SDDRHHMPSA-N
XLogP3.25
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine?
The IUPAC name of 5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine (CID 66924361) is 5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine?
The canonical SMILES for 5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine is CC1(C)[C@H]2CC[C@@H](COc3cccc4nc(N)nc(N)c34)[C@H]1C2.
What is the InChIKey of 5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine?
The InChIKey is JIUXHVIDHCIAAW-SDDRHHMPSA-N. The full InChI is InChI=1S/C18H24N4O/c1-18(2)11-7-6-10(12(18)8-11)9-23-14-5-3-4-13-15(14)16(19)22-17(20)21-13/h3-5,10-12H,6-9H2,1-2H3,(H4,19,20,21,22)/t10-,11-,12+/m0/s1.
What are the key properties of 5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine?
5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine has a molecular weight of 312.42 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxy]quinazoline-2,4-diamine is sourced from PubChem (CID 66924361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).