tert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate

C21H25N5O3 — CID 70688972

IUPACtert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc(OCC#N)cc3)cn2)CC1
InChIInChI=1S/C21H25N5O3/c1-21(2,3)29-20(27)26-11-9-25(10-12-26)19-23-14-17(15-24-19)16-4-6-18(7-5-16)28-13-8-22/h4-7,14-15H,9-13H2,1-3H3
InChIKeyZSSWXMJOSBUALT-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 70688972) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID70688972
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Nametert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc(OCC#N)cc3)cn2)CC1
InChIInChI=1S/C21H25N5O3/c1-21(2,3)29-20(27)26-11-9-25(10-12-26)19-23-14-17(15-24-19)16-4-6-18(7-5-16)28-13-8-22/h4-7,14-15H,9-13H2,1-3H3
InChIKeyZSSWXMJOSBUALT-UHFFFAOYSA-N
XLogP3.10
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrimidine, 5-hexyl-2-[4-(nonyloxy)phenyl]-
CID 3084983
1-(azetidin-1yl)-2-(2-fluoro-4-{2[(1S,2R)-2-{1-[5-(methoxylmethyl)pyrimidin-2yl]piperidin-4-yl}cyclopropyl]ethoxyl}phenyl)ethanone
CID 89584118
1-(azetidin-1-yl)-2-[4-(2-{(1S,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl}ethoxy)-2-fluorophenyl]ethanone
CID 117678530
5-[(4-Butoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 623352
N~4~,N~4~-dimethyl-5-(4-phenoxyphenyl)-2,4-pyrimidinediamine
CID 1473168
Pyrimidine, 5-hexyl-2-[4-(pentyloxy)phenyl]-
CID 12238609
Pyrimidine, 2-[4-(heptyloxy)phenyl]-5-hexyl-
CID 12238611
2-[4-(3-Ethoxy-4-methoxybenzyl)-1-piperazinyl]pyrimidine
CID 1206031
[5-(4-Hexyloxy-phenyl)-pyrimidin-2-yl]-methyl-sulfane
CID 2728726
4-Methoxybenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109396
N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)pyrimidin-2-yl]ethynyl]phenoxy]ethanamine
CID 10408758
2-[4-(4''-Methoxy-biphenyl-3-ylmethyl)-piperazin-1-yl]-pyrimidine
CID 21186102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 70688972) is tert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc(OCC#N)cc3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is ZSSWXMJOSBUALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-21(2,3)29-20(27)26-11-9-25(10-12-26)19-23-14-17(15-24-19)16-4-6-18(7-5-16)28-13-8-22/h4-7,14-15H,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[4-(cyanomethoxy)phenyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70688972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).