tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate

C21H30N6O2 — CID 46941875

IUPACtert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCc1cnc(CNc2nccc(CC3CCCN(C(=O)OC(C)(C)C)C3)n2)cn1
InChIInChI=1S/C21H30N6O2/c1-15-11-24-18(12-23-15)13-25-19-22-8-7-17(26-19)10-16-6-5-9-27(14-16)20(28)29-21(2,3)4/h7-8,11-12,16H,5-6,9-10,13-14H2,1-4H3,(H,22,25,26)
InChIKeyPNYFEICUWFDVKF-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.38
Rot. Bonds5

About tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate

tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 46941875) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID46941875
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Nametert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCc1cnc(CNc2nccc(CC3CCCN(C(=O)OC(C)(C)C)C3)n2)cn1
InChIInChI=1S/C21H30N6O2/c1-15-11-24-18(12-23-15)13-25-19-22-8-7-17(26-19)10-16-6-5-9-27(14-16)20(28)29-21(2,3)4/h7-8,11-12,16H,5-6,9-10,13-14H2,1-4H3,(H,22,25,26)
InChIKeyPNYFEICUWFDVKF-UHFFFAOYSA-N
XLogP3.38
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 95732016
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 97172343
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107242512
tert-butyl 6-[(5-methylpyrazin-2-yl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398128
tert-butyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carboxylate
CID 12017167
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl 3-[(4-methyl-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 66570320
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759258
tert-butyl 3-[(1,2-oxazol-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79489005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate (CID 46941875) is tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate is Cc1cnc(CNc2nccc(CC3CCCN(C(=O)OC(C)(C)C)C3)n2)cn1.
What is the InChIKey of tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PNYFEICUWFDVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-15-11-24-18(12-23-15)13-25-19-22-8-7-17(26-19)10-16-6-5-9-27(14-16)20(28)29-21(2,3)4/h7-8,11-12,16H,5-6,9-10,13-14H2,1-4H3,(H,22,25,26).
What are the key properties of tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 46941875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).