tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C24H35ClN4O4 — CID 167248203

IUPACtert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cnc(Cl)nc2N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)CC1
InChIInChI=1S/C24H35ClN4O4/c1-7-32-21(30)18-10-8-17(9-11-18)19-12-26-22(25)27-20(19)28-13-16(3)29(14-15(28)2)23(31)33-24(4,5)6/h8,12,15-16,18H,7,9-11,13-14H2,1-6H3/t15-,16+,18?/m0/s1
InChIKeyAAVOMJWRZIXSAP-SWQDIRLTSA-N
MW479.02 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 167248203) has the molecular formula C24H35ClN4O4 and a molecular weight of 479.02 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID167248203
Molecular FormulaC24H35ClN4O4
Molecular Weight479.02 g/mol
Exact Mass478.23
IUPAC Nametert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2cnc(Cl)nc2N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)CC1
InChIInChI=1S/C24H35ClN4O4/c1-7-32-21(30)18-10-8-17(9-11-18)19-12-26-22(25)27-20(19)28-13-16(3)29(14-15(28)2)23(31)33-24(4,5)6/h8,12,15-16,18H,7,9-11,13-14H2,1-6H3/t15-,16+,18?/m0/s1
InChIKeyAAVOMJWRZIXSAP-SWQDIRLTSA-N
XLogP4.71
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 167248203) is tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CCOC(=O)C1CC=C(c2cnc(Cl)nc2N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)CC1.
What is the InChIKey of tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is AAVOMJWRZIXSAP-SWQDIRLTSA-N. The full InChI is InChI=1S/C24H35ClN4O4/c1-7-32-21(30)18-10-8-17(9-11-18)19-12-26-22(25)27-20(19)28-13-16(3)29(14-15(28)2)23(31)33-24(4,5)6/h8,12,15-16,18H,7,9-11,13-14H2,1-6H3/t15-,16+,18?/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 479.02 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[2-chloro-5-(4-ethoxycarbonylcyclohexen-1-yl)pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 167248203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).