tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate

C21H29N5O3 — CID 59576772

IUPACtert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCn1c(NCC2CCCCN2C(=O)OC(C)(C)C)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C21H29N5O3/c1-21(2,3)29-20(28)26-12-6-5-7-16(26)14-23-19-24-17(13-18(27)25(19)4)15-8-10-22-11-9-15/h8-11,13,16H,5-7,12,14H2,1-4H3,(H,23,24)
InChIKeyGOYFUMGOWZFEOJ-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.04
Rot. Bonds4

About tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 59576772) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID59576772
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Nametert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCn1c(NCC2CCCCN2C(=O)OC(C)(C)C)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C21H29N5O3/c1-21(2,3)29-20(28)26-12-6-5-7-16(26)14-23-19-24-17(13-18(27)25(19)4)15-8-10-22-11-9-15/h8-11,13,16H,5-7,12,14H2,1-4H3,(H,23,24)
InChIKeyGOYFUMGOWZFEOJ-UHFFFAOYSA-N
XLogP3.04
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 59576928
tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 59576852
2-(2-cyclopentylethylamino)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 22595679
tert-butyl 4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazine-1-carboxylate
CID 143560928
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-[[(4-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71634391
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95257239
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl 2-[[(4-chloropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631683
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 59576772) is tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is Cn1c(NCC2CCCCN2C(=O)OC(C)(C)C)nc(-c2ccncc2)cc1=O.
What is the InChIKey of tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is GOYFUMGOWZFEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-21(2,3)29-20(28)26-12-6-5-7-16(26)14-23-19-24-17(13-18(27)25(19)4)15-8-10-22-11-9-15/h8-11,13,16H,5-7,12,14H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 399.50 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59576772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).