N-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine

C21H21N5O — CID 66749636

IUPACN-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine
SMILESCC(C)(C)Nc1nc(-n2cccn2)nc2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C21H21N5O/c1-21(2,3)25-19-17-14-16(27-15-8-5-4-6-9-15)10-11-18(17)23-20(24-19)26-13-7-12-22-26/h4-14H,1-3H3,(H,23,24,25)
InChIKeyPKBFKCHVMVNVQM-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.82
Rot. Bonds4

About N-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine

N-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine (PubChem CID 66749636) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is N-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine
PubChem CID66749636
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC NameN-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine
SMILESCC(C)(C)Nc1nc(-n2cccn2)nc2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C21H21N5O/c1-21(2,3)25-19-17-14-16(27-15-8-5-4-6-9-15)10-11-18(17)23-20(24-19)26-13-7-12-22-26/h4-14H,1-3H3,(H,23,24,25)
InChIKeyPKBFKCHVMVNVQM-UHFFFAOYSA-N
XLogP4.82
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine?
The IUPAC name of N-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine (CID 66749636) is N-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine.
What is the SMILES notation for N-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine?
The canonical SMILES for N-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine is CC(C)(C)Nc1nc(-n2cccn2)nc2ccc(Oc3ccccc3)cc12.
What is the InChIKey of N-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine?
The InChIKey is PKBFKCHVMVNVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-21(2,3)25-19-17-14-16(27-15-8-5-4-6-9-15)10-11-18(17)23-20(24-19)26-13-7-12-22-26/h4-14H,1-3H3,(H,23,24,25).
What are the key properties of N-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine?
N-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine has a molecular weight of 359.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-phenoxy-2-pyrazol-1-ylquinazolin-4-amine is sourced from PubChem (CID 66749636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).