(4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C22H27N3O2S — CID 6547228

IUPAC(4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)[C@@H](c2ccc(OCC(C)C)c3ccccc23)NC(=S)N1
InChIInChI=1S/C22H27N3O2S/c1-13(2)12-27-18-11-10-17(15-8-6-7-9-16(15)18)20-19(21(26)25(4)5)14(3)23-22(28)24-20/h6-11,13,20H,12H2,1-5H3,(H2,23,24,28)/t20-/m1/s1
InChIKeyPHXJYCWLSRSDJU-HXUWFJFHSA-N
MW397.54 g/mol
LogP3.76
Rot. Bonds5

About (4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 6547228) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is (4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID6547228
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name(4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)[C@@H](c2ccc(OCC(C)C)c3ccccc23)NC(=S)N1
InChIInChI=1S/C22H27N3O2S/c1-13(2)12-27-18-11-10-17(15-8-6-7-9-16(15)18)20-19(21(26)25(4)5)14(3)23-22(28)24-20/h6-11,13,20H,12H2,1-5H3,(H2,23,24,28)/t20-/m1/s1
InChIKeyPHXJYCWLSRSDJU-HXUWFJFHSA-N
XLogP3.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.76
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

4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 53277852
(4R)-N,6-dimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1327063
(4S)-6-methyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1007442
(4R)-6-methyl-N-(2-methylphenyl)-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1007429
(4R)-4-(4-ethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 832291
methyl (4S)-4-(4-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 838219
(4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 803989
N,N,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3988907
N,6-dimethyl-4-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2917827
(4S)-N,N,6-trimethyl-4-(4-phenylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652008
4-(2,6-dichlorophenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42991639
methyl (4R)-4-[3-hydroxy-4-(2-methylpropoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40604082

Frequently Asked Questions

What is the IUPAC name of (4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 6547228) is (4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)[C@@H](c2ccc(OCC(C)C)c3ccccc23)NC(=S)N1.
What is the InChIKey of (4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is PHXJYCWLSRSDJU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-13(2)12-27-18-11-10-17(15-8-6-7-9-16(15)18)20-19(21(26)25(4)5)14(3)23-22(28)24-20/h6-11,13,20H,12H2,1-5H3,(H2,23,24,28)/t20-/m1/s1.
What are the key properties of (4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 6547228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).