3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde

C21H17Cl2FN4O2 — CID 176996872

IUPAC3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde
SMILESO=CN1CC(Nc2ccc3ncn(C4CC4)c(=O)c3c2)(c2c(F)ccc(Cl)c2Cl)C1
InChIInChI=1S/C21H17Cl2FN4O2/c22-15-4-5-16(24)18(19(15)23)21(8-27(9-21)11-29)26-12-1-6-17-14(7-12)20(30)28(10-25-17)13-2-3-13/h1,4-7,10-11,13,26H,2-3,8-9H2
InChIKeyPQIMVVALPOMJEV-UHFFFAOYSA-N
MW447.30 g/mol
LogP3.96
Rot. Bonds5

About 3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde

3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde (PubChem CID 176996872) has the molecular formula C21H17Cl2FN4O2 and a molecular weight of 447.30 g/mol. Its IUPAC name is 3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde
PubChem CID176996872
Molecular FormulaC21H17Cl2FN4O2
Molecular Weight447.30 g/mol
Exact Mass446.07
IUPAC Name3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde
SMILESO=CN1CC(Nc2ccc3ncn(C4CC4)c(=O)c3c2)(c2c(F)ccc(Cl)c2Cl)C1
InChIInChI=1S/C21H17Cl2FN4O2/c22-15-4-5-16(24)18(19(15)23)21(8-27(9-21)11-29)26-12-1-6-17-14(7-12)20(30)28(10-25-17)13-2-3-13/h1,4-7,10-11,13,26H,2-3,8-9H2
InChIKeyPQIMVVALPOMJEV-UHFFFAOYSA-N
XLogP3.96
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde?
The IUPAC name of 3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde (CID 176996872) is 3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde.
What is the SMILES notation for 3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde?
The canonical SMILES for 3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde is O=CN1CC(Nc2ccc3ncn(C4CC4)c(=O)c3c2)(c2c(F)ccc(Cl)c2Cl)C1.
What is the InChIKey of 3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde?
The InChIKey is PQIMVVALPOMJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O2/c22-15-4-5-16(24)18(19(15)23)21(8-27(9-21)11-29)26-12-1-6-17-14(7-12)20(30)28(10-25-17)13-2-3-13/h1,4-7,10-11,13,26H,2-3,8-9H2.
What are the key properties of 3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde?
3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde has a molecular weight of 447.30 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropyl-4-oxoquinazolin-6-yl)amino]-3-(2,3-dichloro-6-fluorophenyl)azetidine-1-carbaldehyde is sourced from PubChem (CID 176996872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).