N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide

C14H17N5O — CID 135437293

IUPACN-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
SMILESCCCC(=O)N/C(N)=N/c1nc(C)c2ccccc2n1
InChIInChI=1S/C14H17N5O/c1-3-6-12(20)18-13(15)19-14-16-9(2)10-7-4-5-8-11(10)17-14/h4-5,7-8H,3,6H2,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyXABBLHOIRAJPBJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.80
Rot. Bonds3

About N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide

N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide (PubChem CID 135437293) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide.

Molecular Properties

Compound NameN-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
PubChem CID135437293
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC NameN-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide
SMILESCCCC(=O)N/C(N)=N/c1nc(C)c2ccccc2n1
InChIInChI=1S/C14H17N5O/c1-3-6-12(20)18-13(15)19-14-16-9(2)10-7-4-5-8-11(10)17-14/h4-5,7-8H,3,6H2,1-2H3,(H3,15,16,17,18,19,20)
InChIKeyXABBLHOIRAJPBJ-UHFFFAOYSA-N
XLogP1.80
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide?
The IUPAC name of N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide (CID 135437293) is N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide.
What is the SMILES notation for N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide?
The canonical SMILES for N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide is CCCC(=O)N/C(N)=N/c1nc(C)c2ccccc2n1.
What is the InChIKey of N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide?
The InChIKey is XABBLHOIRAJPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c1-3-6-12(20)18-13(15)19-14-16-9(2)10-7-4-5-8-11(10)17-14/h4-5,7-8H,3,6H2,1-2H3,(H3,15,16,17,18,19,20).
What are the key properties of N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide?
N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide has a molecular weight of 271.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-(4-methylquinazolin-2-yl)carbamimidoyl]butanamide is sourced from PubChem (CID 135437293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).