ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate

C19H28N4O4 — CID 70436937

IUPACethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate
SMILESCCOC(=O)N=c1cc(C2C=CCCN2)nc(C2(CC)CCCCO2)n1O
InChIInChI=1S/C19H28N4O4/c1-3-19(10-6-8-12-27-19)17-21-15(14-9-5-7-11-20-14)13-16(23(17)25)22-18(24)26-4-2/h5,9,13-14,20,25H,3-4,6-8,10-12H2,1-2H3
InChIKeyWMRLHOBWLUBSED-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.57
Rot. Bonds4

About ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate

ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate (PubChem CID 70436937) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate
PubChem CID70436937
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Nameethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate
SMILESCCOC(=O)N=c1cc(C2C=CCCN2)nc(C2(CC)CCCCO2)n1O
InChIInChI=1S/C19H28N4O4/c1-3-19(10-6-8-12-27-19)17-21-15(14-9-5-7-11-20-14)13-16(23(17)25)22-18(24)26-4-2/h5,9,13-14,20,25H,3-4,6-8,10-12H2,1-2H3
InChIKeyWMRLHOBWLUBSED-UHFFFAOYSA-N
XLogP2.57
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate?
The IUPAC name of ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate (CID 70436937) is ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate.
What is the SMILES notation for ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate?
The canonical SMILES for ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate is CCOC(=O)N=c1cc(C2C=CCCN2)nc(C2(CC)CCCCO2)n1O.
What is the InChIKey of ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate?
The InChIKey is WMRLHOBWLUBSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-3-19(10-6-8-12-27-19)17-21-15(14-9-5-7-11-20-14)13-16(23(17)25)22-18(24)26-4-2/h5,9,13-14,20,25H,3-4,6-8,10-12H2,1-2H3.
What are the key properties of ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate?
ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate has a molecular weight of 376.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2-ethyloxan-2-yl)-3-hydroxy-6-(1,2,3,6-tetrahydropyridin-6-yl)pyrimidin-4-ylidene]carbamate is sourced from PubChem (CID 70436937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).