tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate

C22H29N5O4 — CID 145134252

IUPACtert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate
SMILES[H]/N=C(\c1ccccc1)c1ncn(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)c(=O)c1N
InChIInChI=1S/C22H29N5O4/c1-21(2,3)31-20(29)26-11-9-22(30,10-12-26)13-27-14-25-18(17(24)19(27)28)16(23)15-7-5-4-6-8-15/h4-8,14,23,30H,9-13,24H2,1-3H3/b23-16+
InChIKeyFWTOIKGBSMDUBT-XQNSMLJCSA-N
MW427.51 g/mol
LogP2.00
Rot. Bonds4

About tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 145134252) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID145134252
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Nametert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate
SMILES[H]/N=C(\c1ccccc1)c1ncn(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)c(=O)c1N
InChIInChI=1S/C22H29N5O4/c1-21(2,3)31-20(29)26-11-9-22(30,10-12-26)13-27-14-25-18(17(24)19(27)28)16(23)15-7-5-4-6-8-15/h4-8,14,23,30H,9-13,24H2,1-3H3/b23-16+
InChIKeyFWTOIKGBSMDUBT-XQNSMLJCSA-N
XLogP2.00
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 71278911
tert-butyl 4-[(7-amino-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 146923575
tert-butyl 4-[(7-bromo-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 131750079
tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 175135286
tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 175357743
5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one
CID 134451140
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
CID 163890377
CID 163890377
tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 155206169
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
benzyl 4-hydroxy-4-[[8-methyl-9-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6-oxopurin-1-yl]methyl]piperidine-1-carboxylate
CID 139414953
tert-butyl 4-[(N-ethylanilino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 126847179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate (CID 145134252) is tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate is [H]/N=C(\c1ccccc1)c1ncn(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)c(=O)c1N.
What is the InChIKey of tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is FWTOIKGBSMDUBT-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-21(2,3)31-20(29)26-11-9-22(30,10-12-26)13-27-14-25-18(17(24)19(27)28)16(23)15-7-5-4-6-8-15/h4-8,14,23,30H,9-13,24H2,1-3H3/b23-16+.
What are the key properties of tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 145134252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).