N-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide

C18H23N5O2 — CID 135460957

IUPACN-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide
SMILESCCC(=O)NC(=Nc1nc(C)c2cc(C)c(C)cc2n1)NC(=O)CC
InChIInChI=1S/C18H23N5O2/c1-6-15(24)21-18(22-16(25)7-2)23-17-19-12(5)13-8-10(3)11(4)9-14(13)20-17/h8-9H,6-7H2,1-5H3,(H2,19,20,21,22,23,24,25)
InChIKeyPUEQHQXSGSJTRY-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.59
Rot. Bonds3

About N-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide

N-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide (PubChem CID 135460957) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide.

Molecular Properties

Compound NameN-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide
PubChem CID135460957
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide
SMILESCCC(=O)NC(=Nc1nc(C)c2cc(C)c(C)cc2n1)NC(=O)CC
InChIInChI=1S/C18H23N5O2/c1-6-15(24)21-18(22-16(25)7-2)23-17-19-12(5)13-8-10(3)11(4)9-14(13)20-17/h8-9H,6-7H2,1-5H3,(H2,19,20,21,22,23,24,25)
InChIKeyPUEQHQXSGSJTRY-UHFFFAOYSA-N
XLogP2.59
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide?
The IUPAC name of N-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide (CID 135460957) is N-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide.
What is the SMILES notation for N-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide?
The canonical SMILES for N-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide is CCC(=O)NC(=Nc1nc(C)c2cc(C)c(C)cc2n1)NC(=O)CC.
What is the InChIKey of N-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide?
The InChIKey is PUEQHQXSGSJTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-6-15(24)21-18(22-16(25)7-2)23-17-19-12(5)13-8-10(3)11(4)9-14(13)20-17/h8-9H,6-7H2,1-5H3,(H2,19,20,21,22,23,24,25).
What are the key properties of N-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide?
N-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide has a molecular weight of 341.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-propanoyl-N'-(4,6,7-trimethylquinazolin-2-yl)carbamimidoyl]propanamide is sourced from PubChem (CID 135460957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).