4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione

C16H21N3OS — CID 44613316

IUPAC4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione
SMILESCC1=CC(c2ccccc2)NC(=S)N1CN1CCOCC1
InChIInChI=1S/C16H21N3OS/c1-13-11-15(14-5-3-2-4-6-14)17-16(21)19(13)12-18-7-9-20-10-8-18/h2-6,11,15H,7-10,12H2,1H3,(H,17,21)
InChIKeyNHBNXBYXYBXGML-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.11
Rot. Bonds3

About 4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione

4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione (PubChem CID 44613316) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione.

Molecular Properties

Compound Name4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione
PubChem CID44613316
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione
SMILESCC1=CC(c2ccccc2)NC(=S)N1CN1CCOCC1
InChIInChI=1S/C16H21N3OS/c1-13-11-15(14-5-3-2-4-6-14)17-16(21)19(13)12-18-7-9-20-10-8-18/h2-6,11,15H,7-10,12H2,1H3,(H,17,21)
InChIKeyNHBNXBYXYBXGML-UHFFFAOYSA-N
XLogP2.11
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione?
The IUPAC name of 4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione (CID 44613316) is 4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione.
What is the SMILES notation for 4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione?
The canonical SMILES for 4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione is CC1=CC(c2ccccc2)NC(=S)N1CN1CCOCC1.
What is the InChIKey of 4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione?
The InChIKey is NHBNXBYXYBXGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-13-11-15(14-5-3-2-4-6-14)17-16(21)19(13)12-18-7-9-20-10-8-18/h2-6,11,15H,7-10,12H2,1H3,(H,17,21).
What are the key properties of 4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione?
4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione has a molecular weight of 303.43 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione is sourced from PubChem (CID 44613316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).