tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

C18H28N4O3 — CID 66617862

IUPACtert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CC(C)(O)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C18H28N4O3/c1-12-10-18(5,24)14-13(12)15(20-11-19-14)21-6-8-22(9-7-21)16(23)25-17(2,3)4/h11-12,24H,6-10H2,1-5H3/t12-,18?/m1/s1
InChIKeyPKSNUUOMKBDFDK-GKOGFXNCSA-N
MW348.45 g/mol
LogP2.25
Rot. Bonds1

About tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 66617862) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID66617862
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CC(C)(O)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
InChIInChI=1S/C18H28N4O3/c1-12-10-18(5,24)14-13(12)15(20-11-19-14)21-6-8-22(9-7-21)16(23)25-17(2,3)4/h11-12,24H,6-10H2,1-5H3/t12-,18?/m1/s1
InChIKeyPKSNUUOMKBDFDK-GKOGFXNCSA-N
XLogP2.25
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(5R)-7-acetyloxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 59580360
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl N-[2-(4-chlorophenyl)-3-[4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 77269923
tert-butyl 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 143606979
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 11393449
tert-butyl 4-(6-bromothieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062855
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 66617862) is tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@@H]1CC(C)(O)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21.
What is the InChIKey of tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is PKSNUUOMKBDFDK-GKOGFXNCSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-12-10-18(5,24)14-13(12)15(20-11-19-14)21-6-8-22(9-7-21)16(23)25-17(2,3)4/h11-12,24H,6-10H2,1-5H3/t12-,18?/m1/s1.
What are the key properties of tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66617862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).