tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate

C23H33N5O5 — CID 69021905

IUPACtert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate
SMILESCCOC(=O)Nc1nc(N[C@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)c2cc(OC)ccc2n1
InChIInChI=1S/C23H33N5O5/c1-6-32-21(29)28-20-25-16-12-11-14(31-5)13-15(16)19(27-20)24-17-9-7-8-10-18(17)26-22(30)33-23(2,3)4/h11-13,17-18H,6-10H2,1-5H3,(H,26,30)(H2,24,25,27,28,29)/t17-,18+/m0/s1
InChIKeyWYDVYYDJBHOSDI-ZWKOTPCHSA-N
MW459.55 g/mol
LogP4.45
Rot. Bonds6

About tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 69021905) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate
PubChem CID69021905
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Nametert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate
SMILESCCOC(=O)Nc1nc(N[C@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)c2cc(OC)ccc2n1
InChIInChI=1S/C23H33N5O5/c1-6-32-21(29)28-20-25-16-12-11-14(31-5)13-15(16)19(27-20)24-17-9-7-8-10-18(17)26-22(30)33-23(2,3)4/h11-13,17-18H,6-10H2,1-5H3,(H,26,30)(H2,24,25,27,28,29)/t17-,18+/m0/s1
InChIKeyWYDVYYDJBHOSDI-ZWKOTPCHSA-N
XLogP4.45
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate (CID 69021905) is tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate is CCOC(=O)Nc1nc(N[C@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)c2cc(OC)ccc2n1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is WYDVYYDJBHOSDI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-6-32-21(29)28-20-25-16-12-11-14(31-5)13-15(16)19(27-20)24-17-9-7-8-10-18(17)26-22(30)33-23(2,3)4/h11-13,17-18H,6-10H2,1-5H3,(H,26,30)(H2,24,25,27,28,29)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 69021905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).