3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea

C21H35N7O — CID 118430777

IUPAC3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea
SMILESC=CCN1CC(NC(=O)N(CC)CCN(C)C)CC2Cc3nc(N)ncc3CC21
InChIInChI=1S/C21H35N7O/c1-5-7-28-14-17(24-21(29)27(6-2)9-8-26(3)4)10-15-11-18-16(12-19(15)28)13-23-20(22)25-18/h5,13,15,17,19H,1,6-12,14H2,2-4H3,(H,24,29)(H2,22,23,25)
InChIKeyGAKXHZFGIZOXBH-UHFFFAOYSA-N
MW401.56 g/mol
LogP1.00
Rot. Bonds7

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

3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea (PubChem CID 118430777) has the molecular formula C21H35N7O and a molecular weight of 401.56 g/mol. Its IUPAC name is 3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea.

Molecular Properties

Compound Name3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea
PubChem CID118430777
Molecular FormulaC21H35N7O
Molecular Weight401.56 g/mol
Exact Mass401.29
IUPAC Name3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea
SMILESC=CCN1CC(NC(=O)N(CC)CCN(C)C)CC2Cc3nc(N)ncc3CC21
InChIInChI=1S/C21H35N7O/c1-5-7-28-14-17(24-21(29)27(6-2)9-8-26(3)4)10-15-11-18-16(12-19(15)28)13-23-20(22)25-18/h5,13,15,17,19H,1,6-12,14H2,2-4H3,(H,24,29)(H2,22,23,25)
InChIKeyGAKXHZFGIZOXBH-UHFFFAOYSA-N
XLogP1.00
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[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-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The IUPAC name of 3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea (CID 118430777) is 3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea.
What is the SMILES notation for 3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The canonical SMILES for 3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea is C=CCN1CC(NC(=O)N(CC)CCN(C)C)CC2Cc3nc(N)ncc3CC21.
What is the InChIKey of 3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The InChIKey is GAKXHZFGIZOXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O/c1-5-7-28-14-17(24-21(29)27(6-2)9-8-26(3)4)10-15-11-18-16(12-19(15)28)13-23-20(22)25-18/h5,13,15,17,19H,1,6-12,14H2,2-4H3,(H,24,29)(H2,22,23,25).
What are the key properties of 3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea?
3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea has a molecular weight of 401.56 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-prop-2-enyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl)-1-[2-(dimethylamino)ethyl]-1-ethylurea is sourced from PubChem (CID 118430777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).