4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde

C19H15N5OS — CID 88927768

IUPAC4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde
SMILESCc1cc(Nc2nc(Sc3ccc(C=O)cc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C19H15N5OS/c1-12-10-17(24-23-12)21-18-15-4-2-3-5-16(15)20-19(22-18)26-14-8-6-13(11-25)7-9-14/h2-11H,1H3,(H2,20,21,22,23,24)
InChIKeyUXECBDUHBBMFNS-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.37
Rot. Bonds5

About 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde

4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde (PubChem CID 88927768) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde
PubChem CID88927768
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Name4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde
SMILESCc1cc(Nc2nc(Sc3ccc(C=O)cc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C19H15N5OS/c1-12-10-17(24-23-12)21-18-15-4-2-3-5-16(15)20-19(22-18)26-14-8-6-13(11-25)7-9-14/h2-11H,1H3,(H2,20,21,22,23,24)
InChIKeyUXECBDUHBBMFNS-UHFFFAOYSA-N
XLogP4.37
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde?
The IUPAC name of 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde (CID 88927768) is 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde.
What is the SMILES notation for 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde?
The canonical SMILES for 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde is Cc1cc(Nc2nc(Sc3ccc(C=O)cc3)nc3ccccc23)n[nH]1.
What is the InChIKey of 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde?
The InChIKey is UXECBDUHBBMFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS/c1-12-10-17(24-23-12)21-18-15-4-2-3-5-16(15)20-19(22-18)26-14-8-6-13(11-25)7-9-14/h2-11H,1H3,(H2,20,21,22,23,24).
What are the key properties of 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde?
4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde has a molecular weight of 361.43 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylbenzaldehyde is sourced from PubChem (CID 88927768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).