N-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide

C17H16N6O2 — CID 137247512

IUPACN-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide
SMILESCC(=O)NC(=Nc1nc(C)c2cc(/C=C/C#N)ccc2n1)NC(C)=O
InChIInChI=1S/C17H16N6O2/c1-10-14-9-13(5-4-8-18)6-7-15(14)22-16(19-10)23-17(20-11(2)24)21-12(3)25/h4-7,9H,1-3H3,(H2,19,20,21,22,23,24,25)/b5-4+
InChIKeyYQHHTAUMNIDVQD-SNAWJCMRSA-N
MW336.36 g/mol
LogP1.73
Rot. Bonds2

About N-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide

N-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide (PubChem CID 137247512) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is N-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide.

Molecular Properties

Compound NameN-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide
PubChem CID137247512
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC NameN-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide
SMILESCC(=O)NC(=Nc1nc(C)c2cc(/C=C/C#N)ccc2n1)NC(C)=O
InChIInChI=1S/C17H16N6O2/c1-10-14-9-13(5-4-8-18)6-7-15(14)22-16(19-10)23-17(20-11(2)24)21-12(3)25/h4-7,9H,1-3H3,(H2,19,20,21,22,23,24,25)/b5-4+
InChIKeyYQHHTAUMNIDVQD-SNAWJCMRSA-N
XLogP1.73
TPSA120.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide?
The IUPAC name of N-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide (CID 137247512) is N-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide.
What is the SMILES notation for N-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide?
The canonical SMILES for N-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide is CC(=O)NC(=Nc1nc(C)c2cc(/C=C/C#N)ccc2n1)NC(C)=O.
What is the InChIKey of N-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide?
The InChIKey is YQHHTAUMNIDVQD-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-10-14-9-13(5-4-8-18)6-7-15(14)22-16(19-10)23-17(20-11(2)24)21-12(3)25/h4-7,9H,1-3H3,(H2,19,20,21,22,23,24,25)/b5-4+.
What are the key properties of N-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide?
N-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide has a molecular weight of 336.36 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-acetyl-N'-[6-[(E)-2-cyanoethenyl]-4-methylquinazolin-2-yl]carbamimidoyl]acetamide is sourced from PubChem (CID 137247512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).