1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea

C28H29N7O3 — CID 163593037

IUPAC1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea
SMILESCC(C)(C)C(N)=C/C(=N\c1ccc(C#N)cc1)NC(=O)Nc1ccc(Oc2ccnc3c2OCCN3)cc1
InChIInChI=1S/C28H29N7O3/c1-28(2,3)23(30)16-24(33-19-6-4-18(17-29)5-7-19)35-27(36)34-20-8-10-21(11-9-20)38-22-12-13-31-26-25(22)37-15-14-32-26/h4-13,16H,14-15,30H2,1-3H3,(H,31,32)(H2,33,34,35,36)
InChIKeyMIQGXXYLTQNXGX-UHFFFAOYSA-N
MW511.59 g/mol
LogP5.29
Rot. Bonds5

About 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea

1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea (PubChem CID 163593037) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea
PubChem CID163593037
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea
SMILESCC(C)(C)C(N)=C/C(=N\c1ccc(C#N)cc1)NC(=O)Nc1ccc(Oc2ccnc3c2OCCN3)cc1
InChIInChI=1S/C28H29N7O3/c1-28(2,3)23(30)16-24(33-19-6-4-18(17-29)5-7-19)35-27(36)34-20-8-10-21(11-9-20)38-22-12-13-31-26-25(22)37-15-14-32-26/h4-13,16H,14-15,30H2,1-3H3,(H,31,32)(H2,33,34,35,36)
InChIKeyMIQGXXYLTQNXGX-UHFFFAOYSA-N
XLogP5.29
TPSA146.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea?
The IUPAC name of 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea (CID 163593037) is 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea.
What is the SMILES notation for 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea?
The canonical SMILES for 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea is CC(C)(C)C(N)=C/C(=N\c1ccc(C#N)cc1)NC(=O)Nc1ccc(Oc2ccnc3c2OCCN3)cc1.
What is the InChIKey of 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea?
The InChIKey is MIQGXXYLTQNXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-28(2,3)23(30)16-24(33-19-6-4-18(17-29)5-7-19)35-27(36)34-20-8-10-21(11-9-20)38-22-12-13-31-26-25(22)37-15-14-32-26/h4-13,16H,14-15,30H2,1-3H3,(H,31,32)(H2,33,34,35,36).
What are the key properties of 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea?
1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea has a molecular weight of 511.59 g/mol, XLogP of 5.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[C-(2-amino-3,3-dimethylbut-1-enyl)-N-(4-cyanophenyl)carbonimidoyl]-3-[4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yloxy)phenyl]urea is sourced from PubChem (CID 163593037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).