4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

C26H25N5O2 — CID 22707343

IUPAC4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESCc1ccc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2c1
InChIInChI=1S/C26H25N5O2/c1-19-7-12-24-23(17-19)25(28-18-27-24)30-13-15-31(16-14-30)26(32)29-20-8-10-22(11-9-20)33-21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,29,32)
InChIKeyBBTYGAHSFKLNKM-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.08
Rot. Bonds4

About 4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (PubChem CID 22707343) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
PubChem CID22707343
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESCc1ccc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2c1
InChIInChI=1S/C26H25N5O2/c1-19-7-12-24-23(17-19)25(28-18-27-24)30-13-15-31(16-14-30)26(32)29-20-8-10-22(11-9-20)33-21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,29,32)
InChIKeyBBTYGAHSFKLNKM-UHFFFAOYSA-N
XLogP5.08
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (CID 22707343) is 4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is Cc1ccc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2c1.
What is the InChIKey of 4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The InChIKey is BBTYGAHSFKLNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-19-7-12-24-23(17-19)25(28-18-27-24)30-13-15-31(16-14-30)26(32)29-20-8-10-22(11-9-20)33-21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,29,32).
What are the key properties of 4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 22707343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).