benzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate

C22H27N5O4 — CID 91971432

IUPACbenzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate
SMILESCN1C(=O)CC(c2ccncn2)NC1OC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H27N5O4/c1-26-20(28)13-19(18-7-10-23-15-24-18)25-21(26)31-17-8-11-27(12-9-17)22(29)30-14-16-5-3-2-4-6-16/h2-7,10,15,17,19,21,25H,8-9,11-14H2,1H3
InChIKeyTVSPISAVEWFAAW-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.07
Rot. Bonds5

About benzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate

benzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate (PubChem CID 91971432) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is benzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate
PubChem CID91971432
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Namebenzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate
SMILESCN1C(=O)CC(c2ccncn2)NC1OC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H27N5O4/c1-26-20(28)13-19(18-7-10-23-15-24-18)25-21(26)31-17-8-11-27(12-9-17)22(29)30-14-16-5-3-2-4-6-16/h2-7,10,15,17,19,21,25H,8-9,11-14H2,1H3
InChIKeyTVSPISAVEWFAAW-UHFFFAOYSA-N
XLogP2.07
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[1-(2-benzyl-1,3-dihydroisoindol-5-yl)piperidin-4-yl]oxy-3-methyl-6-pyrimidin-4-yl-1,3-diazinan-4-one
CID 75586502
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-oxo-4-pyridin-4-ylimidazolidin-1-yl)piperidine-1-carboxylate
CID 68565475
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212
benzyl 4-(difluoromethoxy)piperidine-1-carboxylate
CID 67527865
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate (CID 91971432) is benzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate is CN1C(=O)CC(c2ccncn2)NC1OC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate?
The InChIKey is TVSPISAVEWFAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-26-20(28)13-19(18-7-10-23-15-24-18)25-21(26)31-17-8-11-27(12-9-17)22(29)30-14-16-5-3-2-4-6-16/h2-7,10,15,17,19,21,25H,8-9,11-14H2,1H3.
What are the key properties of benzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate?
benzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1-methyl-6-oxo-4-pyrimidin-4-yl-1,3-diazinan-2-yl)oxy]piperidine-1-carboxylate is sourced from PubChem (CID 91971432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).