(4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione

C22H28N2O2S — CID 7464395

IUPAC(4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCOc1ccc(OC)c([C@H]2C=C(C34CC5CC(CC(C5)C3)C4)NC(=S)N2)c1
InChIInChI=1S/C22H28N2O2S/c1-25-16-3-4-19(26-2)17(8-16)18-9-20(24-21(27)23-18)22-10-13-5-14(11-22)7-15(6-13)12-22/h3-4,8-9,13-15,18H,5-7,10-12H2,1-2H3,(H2,23,24,27)/t13?,14?,15?,18-,22?/m1/s1
InChIKeyUBLWBMSYIDUOOE-IYZRDUGGSA-N
MW384.55 g/mol
LogP4.32
Rot. Bonds4

About (4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione

(4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 7464395) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is (4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name(4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID7464395
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC Name(4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCOc1ccc(OC)c([C@H]2C=C(C34CC5CC(CC(C5)C3)C4)NC(=S)N2)c1
InChIInChI=1S/C22H28N2O2S/c1-25-16-3-4-19(26-2)17(8-16)18-9-20(24-21(27)23-18)22-10-13-5-14(11-22)7-15(6-13)12-22/h3-4,8-9,13-15,18H,5-7,10-12H2,1-2H3,(H2,23,24,27)/t13?,14?,15?,18-,22?/m1/s1
InChIKeyUBLWBMSYIDUOOE-IYZRDUGGSA-N
XLogP4.32
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
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 (4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of (4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione (CID 7464395) is (4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for (4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for (4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione is COc1ccc(OC)c([C@H]2C=C(C34CC5CC(CC(C5)C3)C4)NC(=S)N2)c1.
What is the InChIKey of (4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is UBLWBMSYIDUOOE-IYZRDUGGSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-25-16-3-4-19(26-2)17(8-16)18-9-20(24-21(27)23-18)22-10-13-5-14(11-22)7-15(6-13)12-22/h3-4,8-9,13-15,18H,5-7,10-12H2,1-2H3,(H2,23,24,27)/t13?,14?,15?,18-,22?/m1/s1.
What are the key properties of (4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
(4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 384.55 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(1-adamantyl)-4-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 7464395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).