tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate

C20H31N5O3 — CID 143667639

IUPACtert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate
SMILES[H]/N=C(\C)c1c(NC2CCCCC2)nc(C2CN(C(=O)OC(C)(C)C)C2)[nH]c1=O
InChIInChI=1S/C20H31N5O3/c1-12(21)15-17(22-14-8-6-5-7-9-14)23-16(24-18(15)26)13-10-25(11-13)19(27)28-20(2,3)4/h13-14,21H,5-11H2,1-4H3,(H2,22,23,24,26)/b21-12+
InChIKeyGXAYDMNTMPFONP-CIAFOILYSA-N
MW389.50 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate

tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate (PubChem CID 143667639) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate
PubChem CID143667639
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Nametert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate
SMILES[H]/N=C(\C)c1c(NC2CCCCC2)nc(C2CN(C(=O)OC(C)(C)C)C2)[nH]c1=O
InChIInChI=1S/C20H31N5O3/c1-12(21)15-17(22-14-8-6-5-7-9-14)23-16(24-18(15)26)13-10-25(11-13)19(27)28-20(2,3)4/h13-14,21H,5-11H2,1-4H3,(H2,22,23,24,26)/b21-12+
InChIKeyGXAYDMNTMPFONP-CIAFOILYSA-N
XLogP3.24
TPSA111.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclohexylamino)-5-ethanimidoyl-2-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136504725
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 145011201
tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate
CID 163363010
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 126660696
tert-butyl 3-[(6-bromo-2-oxo-1H-pyrazin-3-yl)amino]pyrrolidine-1-carboxylate
CID 167351130
tert-butyl 3-(4,5-diethyl-1H-imidazol-2-yl)azetidine-1-carboxylate
CID 102970103
4-(cyclohexylamino)-5-methanimidoyl-2-[1-(2-methoxyphenyl)azetidin-3-yl]-1H-pyrimidin-6-one
CID 136504780
4-(cyclohexylamino)-2-[1-[(Z)-1-(cyclohexylmethylamino)-2-nitroethenyl]azetidin-3-yl]-5-methanimidoyl-1H-pyrimidin-6-one
CID 136504773
tert-butyl 3-[[5-(1,3-benzothiazol-2-yl)-6-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)-1H-pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 136504505
tert-butyl 3-(cyclobutylamino)azetidine-1-carboxylate
CID 53484509
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (3R)-3-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
CID 95387218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate (CID 143667639) is tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate is [H]/N=C(\C)c1c(NC2CCCCC2)nc(C2CN(C(=O)OC(C)(C)C)C2)[nH]c1=O.
What is the InChIKey of tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate?
The InChIKey is GXAYDMNTMPFONP-CIAFOILYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-12(21)15-17(22-14-8-6-5-7-9-14)23-16(24-18(15)26)13-10-25(11-13)19(27)28-20(2,3)4/h13-14,21H,5-11H2,1-4H3,(H2,22,23,24,26)/b21-12+.
What are the key properties of tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(cyclohexylamino)-5-ethanimidoyl-6-oxo-1H-pyrimidin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 143667639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).