(4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C22H25N3O3S — CID 40728513

IUPAC(4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(C)ccc2C)c1OC
InChIInChI=1S/C22H25N3O3S/c1-12-9-10-13(2)16(11-12)24-21(26)18-14(3)23-22(29)25-19(18)15-7-6-8-17(27-4)20(15)28-5/h6-11,19H,1-5H3,(H,24,26)(H2,23,25,29)/t19-/m1/s1
InChIKeyKQONQJZNDQGYFS-LJQANCHMSA-N
MW411.53 g/mol
LogP3.75
Rot. Bonds5

About (4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 40728513) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID40728513
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(C)ccc2C)c1OC
InChIInChI=1S/C22H25N3O3S/c1-12-9-10-13(2)16(11-12)24-21(26)18-14(3)23-22(29)25-19(18)15-7-6-8-17(27-4)20(15)28-5/h6-11,19H,1-5H3,(H,24,26)(H2,23,25,29)/t19-/m1/s1
InChIKeyKQONQJZNDQGYFS-LJQANCHMSA-N
XLogP3.75
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3134391
4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23904549
(4S)-4-(2,3-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1390231
(4S)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27479191
(4S)-N-(2,5-dimethylphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7460603
(4R)-N-(3-chloro-2-methylphenyl)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1128038
N-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3134365
(4S)-N-(2,5-dimethylphenyl)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40728508
(4S)-N-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40840554
(4R)-4-(2,3-dimethoxyphenyl)-6-methyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6551896
(4S)-N-(2,4-dimethylphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158672
(4S)-4-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7392788

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 40728513) is (4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(C)ccc2C)c1OC.
What is the InChIKey of (4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is KQONQJZNDQGYFS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-12-9-10-13(2)16(11-12)24-21(26)18-14(3)23-22(29)25-19(18)15-7-6-8-17(27-4)20(15)28-5/h6-11,19H,1-5H3,(H,24,26)(H2,23,25,29)/t19-/m1/s1.
What are the key properties of (4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,3-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 40728513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).