methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate

C21H29N5O2 — CID 155535119

IUPACmethyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C)cc34)CC2)CC1
InChIInChI=1S/C21H29N5O2/c1-15-3-8-19-18(13-15)20(23-14-22-19)24-16-4-6-17(7-5-16)25-9-11-26(12-10-25)21(27)28-2/h3,8,13-14,16-17H,4-7,9-12H2,1-2H3,(H,22,23,24)
InChIKeyMFZMHUAYPHJUBK-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.05
Rot. Bonds3

About methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate

methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate (PubChem CID 155535119) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
PubChem CID155535119
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Namemethyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C)cc34)CC2)CC1
InChIInChI=1S/C21H29N5O2/c1-15-3-8-19-18(13-15)20(23-14-22-19)24-16-4-6-17(7-5-16)25-9-11-26(12-10-25)21(27)28-2/h3,8,13-14,16-17H,4-7,9-12H2,1-2H3,(H,22,23,24)
InChIKeyMFZMHUAYPHJUBK-UHFFFAOYSA-N
XLogP3.05
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate (CID 155535119) is methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate is COC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C)cc34)CC2)CC1.
What is the InChIKey of methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is MFZMHUAYPHJUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15-3-8-19-18(13-15)20(23-14-22-19)24-16-4-6-17(7-5-16)25-9-11-26(12-10-25)21(27)28-2/h3,8,13-14,16-17H,4-7,9-12H2,1-2H3,(H,22,23,24).
What are the key properties of methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate?
methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 383.50 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 155535119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).