3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea

C18H31N7O — CID 118430754

IUPAC3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea
SMILESCCN(CCN(C)C)C(=O)NC1CNC2Cc3cnc(N)nc3CC2C1
InChIInChI=1S/C18H31N7O/c1-4-25(6-5-24(2)3)18(26)22-14-7-12-8-16-13(9-15(12)20-11-14)10-21-17(19)23-16/h10,12,14-15,20H,4-9,11H2,1-3H3,(H,22,26)(H2,19,21,23)
InChIKeyBHJWMTRKQLROQW-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.10
Rot. Bonds5

About 3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea

3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea (PubChem CID 118430754) has the molecular formula C18H31N7O and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea.

Molecular Properties

Compound Name3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea
PubChem CID118430754
Molecular FormulaC18H31N7O
Molecular Weight361.49 g/mol
Exact Mass361.26
IUPAC Name3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea
SMILESCCN(CCN(C)C)C(=O)NC1CNC2Cc3cnc(N)nc3CC2C1
InChIInChI=1S/C18H31N7O/c1-4-25(6-5-24(2)3)18(26)22-14-7-12-8-16-13(9-15(12)20-11-14)10-21-17(19)23-16/h10,12,14-15,20H,4-9,11H2,1-3H3,(H,22,26)(H2,19,21,23)
InChIKeyBHJWMTRKQLROQW-UHFFFAOYSA-N
XLogP0.10
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The IUPAC name of 3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea (CID 118430754) is 3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea.
What is the SMILES notation for 3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The canonical SMILES for 3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea is CCN(CCN(C)C)C(=O)NC1CNC2Cc3cnc(N)nc3CC2C1.
What is the InChIKey of 3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The InChIKey is BHJWMTRKQLROQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O/c1-4-25(6-5-24(2)3)18(26)22-14-7-12-8-16-13(9-15(12)20-11-14)10-21-17(19)23-16/h10,12,14-15,20H,4-9,11H2,1-3H3,(H,22,26)(H2,19,21,23).
What are the key properties of 3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea?
3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea has a molecular weight of 361.49 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5,5a,6,7,8,9,9a,10-octahydropyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea is sourced from PubChem (CID 118430754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).