1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate

C19H18N2O3 — CID 134115192

IUPAC1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate
SMILESO=C(OCC1=NCCCN1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C19H18N2O3/c22-19(23-12-17-20-10-5-11-21-17)18-13-6-1-3-8-15(13)24-16-9-4-2-7-14(16)18/h1-4,6-9,18H,5,10-12H2,(H,20,21)
InChIKeyXMINLJNEPKNHAT-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.86
Rot. Bonds3

About 1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate

1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate (PubChem CID 134115192) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate
PubChem CID134115192
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate
SMILESO=C(OCC1=NCCCN1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C19H18N2O3/c22-19(23-12-17-20-10-5-11-21-17)18-13-6-1-3-8-15(13)24-16-9-4-2-7-14(16)18/h1-4,6-9,18H,5,10-12H2,(H,20,21)
InChIKeyXMINLJNEPKNHAT-UHFFFAOYSA-N
XLogP2.86
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate?
The IUPAC name of 1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate (CID 134115192) is 1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate.
What is the SMILES notation for 1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate?
The canonical SMILES for 1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate is O=C(OCC1=NCCCN1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate?
The InChIKey is XMINLJNEPKNHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-19(23-12-17-20-10-5-11-21-17)18-13-6-1-3-8-15(13)24-16-9-4-2-7-14(16)18/h1-4,6-9,18H,5,10-12H2,(H,20,21).
What are the key properties of 1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate?
1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate is sourced from PubChem (CID 134115192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).