[(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone

C20H27N3O2S — CID 35693053

IUPAC[(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(C(C)(C)C)cc2)NC(=S)N1
InChIInChI=1S/C20H27N3O2S/c1-13-16(18(24)23-9-11-25-12-10-23)17(22-19(26)21-13)14-5-7-15(8-6-14)20(2,3)4/h5-8,17H,9-12H2,1-4H3,(H2,21,22,26)/t17-/m1/s1
InChIKeyYBSJADLEVTYACF-QGZVFWFLSA-N
MW373.52 g/mol
LogP2.64
Rot. Bonds2

About [(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone

[(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 35693053) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is [(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID35693053
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name[(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(C(C)(C)C)cc2)NC(=S)N1
InChIInChI=1S/C20H27N3O2S/c1-13-16(18(24)23-9-11-25-12-10-23)17(22-19(26)21-13)14-5-7-15(8-6-14)20(2,3)4/h5-8,17H,9-12H2,1-4H3,(H2,21,22,26)/t17-/m1/s1
InChIKeyYBSJADLEVTYACF-QGZVFWFLSA-N
XLogP2.64
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7799345
[(4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7797573
[(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7799709
[(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7859084
[4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802526
4-(4-tert-butylphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42991640
[4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802576
[6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46134948
[(4R)-4-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 51929905
[6-methyl-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 3386685
[(4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7800130
(4R)-6-methyl-5-(morpholine-4-carbonyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7720780

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 35693053) is [(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone is CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(C(C)(C)C)cc2)NC(=S)N1.
What is the InChIKey of [(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is YBSJADLEVTYACF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-13-16(18(24)23-9-11-25-12-10-23)17(22-19(26)21-13)14-5-7-15(8-6-14)20(2,3)4/h5-8,17H,9-12H2,1-4H3,(H2,21,22,26)/t17-/m1/s1.
What are the key properties of [(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
[(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 373.52 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 35693053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).