tert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate

C21H31ClN4O3 — CID 156898386

IUPACtert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESCCOC1=Cc2nc(Cl)nc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)c2CC1
InChIInChI=1S/C21H31ClN4O3/c1-7-28-15-8-9-16-17(10-15)23-19(22)24-18(16)25-11-14(3)26(12-13(25)2)20(27)29-21(4,5)6/h10,13-14H,7-9,11-12H2,1-6H3/t13-,14+/m0/s1
InChIKeyCHBBVCYUTGAPFI-UONOGXRCSA-N
MW422.96 g/mol
LogP4.29
Rot. Bonds3

About tert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 156898386) has the molecular formula C21H31ClN4O3 and a molecular weight of 422.96 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID156898386
Molecular FormulaC21H31ClN4O3
Molecular Weight422.96 g/mol
Exact Mass422.21
IUPAC Nametert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
SMILESCCOC1=Cc2nc(Cl)nc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)c2CC1
InChIInChI=1S/C21H31ClN4O3/c1-7-28-15-8-9-16-17(10-15)23-19(22)24-18(16)25-11-14(3)26(12-13(25)2)20(27)29-21(4,5)6/h10,13-14H,7-9,11-12H2,1-6H3/t13-,14+/m0/s1
InChIKeyCHBBVCYUTGAPFI-UONOGXRCSA-N
XLogP4.29
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate (CID 156898386) is tert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate is CCOC1=Cc2nc(Cl)nc(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)c2CC1.
What is the InChIKey of tert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is CHBBVCYUTGAPFI-UONOGXRCSA-N. The full InChI is InChI=1S/C21H31ClN4O3/c1-7-28-15-8-9-16-17(10-15)23-19(22)24-18(16)25-11-14(3)26(12-13(25)2)20(27)29-21(4,5)6/h10,13-14H,7-9,11-12H2,1-6H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 422.96 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-(2-chloro-7-ethoxy-5,6-dihydroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156898386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).