6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine

C14H17N5O2 — CID 64588867

IUPAC6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2ncnc(NCCN3CCCC3)c2c1
InChIInChI=1S/C14H17N5O2/c20-19(21)11-3-4-13-12(9-11)14(17-10-16-13)15-5-8-18-6-1-2-7-18/h3-4,9-10H,1-2,5-8H2,(H,15,16,17)
InChIKeyPAHNLTFRCMQIGS-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.05
Rot. Bonds5

About 6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine

6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine (PubChem CID 64588867) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine
PubChem CID64588867
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2ncnc(NCCN3CCCC3)c2c1
InChIInChI=1S/C14H17N5O2/c20-19(21)11-3-4-13-12(9-11)14(17-10-16-13)15-5-8-18-6-1-2-7-18/h3-4,9-10H,1-2,5-8H2,(H,15,16,17)
InChIKeyPAHNLTFRCMQIGS-UHFFFAOYSA-N
XLogP2.05
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine?
The IUPAC name of 6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine (CID 64588867) is 6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine.
What is the SMILES notation for 6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine?
The canonical SMILES for 6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine is O=[N+]([O-])c1ccc2ncnc(NCCN3CCCC3)c2c1.
What is the InChIKey of 6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine?
The InChIKey is PAHNLTFRCMQIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c20-19(21)11-3-4-13-12(9-11)14(17-10-16-13)15-5-8-18-6-1-2-7-18/h3-4,9-10H,1-2,5-8H2,(H,15,16,17).
What are the key properties of 6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine?
6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine has a molecular weight of 287.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine is sourced from PubChem (CID 64588867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).