2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate

C25H28F2N4O3 — CID 58711834

IUPAC2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(F)c(F)c1-c1nc(N2CCN(C(=O)OCC(C)C)CC2)c2ccc(C)cc2n1
InChIInChI=1S/C25H28F2N4O3/c1-15(2)14-34-25(32)31-11-9-30(10-12-31)24-17-6-5-16(3)13-19(17)28-23(29-24)21-20(33-4)8-7-18(26)22(21)27/h5-8,13,15H,9-12,14H2,1-4H3
InChIKeySVYRGJXCVCIYHP-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.81
Rot. Bonds5

About 2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate

2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 58711834) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID58711834
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(F)c(F)c1-c1nc(N2CCN(C(=O)OCC(C)C)CC2)c2ccc(C)cc2n1
InChIInChI=1S/C25H28F2N4O3/c1-15(2)14-34-25(32)31-11-9-30(10-12-31)24-17-6-5-16(3)13-19(17)28-23(29-24)21-20(33-4)8-7-18(26)22(21)27/h5-8,13,15H,9-12,14H2,1-4H3
InChIKeySVYRGJXCVCIYHP-UHFFFAOYSA-N
XLogP4.81
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate (CID 58711834) is 2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate is COc1ccc(F)c(F)c1-c1nc(N2CCN(C(=O)OCC(C)C)CC2)c2ccc(C)cc2n1.
What is the InChIKey of 2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is SVYRGJXCVCIYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3/c1-15(2)14-34-25(32)31-11-9-30(10-12-31)24-17-6-5-16(3)13-19(17)28-23(29-24)21-20(33-4)8-7-18(26)22(21)27/h5-8,13,15H,9-12,14H2,1-4H3.
What are the key properties of 2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate?
2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[2-(2,3-difluoro-6-methoxyphenyl)-7-methylquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58711834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).