3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C19H23N3O4S — CID 51325748

IUPAC3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCOc1cc(C2NC(=S)N(C3CC3)C(C)=C2C(=O)N(C)C)cc2c1OCO2
InChIInChI=1S/C19H23N3O4S/c1-10-15(18(23)21(2)3)16(20-19(27)22(10)12-5-6-12)11-7-13(24-4)17-14(8-11)25-9-26-17/h7-8,12,16H,5-6,9H2,1-4H3,(H,20,27)
InChIKeyBIMZASAUUUUECS-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.18
Rot. Bonds4

About 3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 51325748) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID51325748
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCOc1cc(C2NC(=S)N(C3CC3)C(C)=C2C(=O)N(C)C)cc2c1OCO2
InChIInChI=1S/C19H23N3O4S/c1-10-15(18(23)21(2)3)16(20-19(27)22(10)12-5-6-12)11-7-13(24-4)17-14(8-11)25-9-26-17/h7-8,12,16H,5-6,9H2,1-4H3,(H,20,27)
InChIKeyBIMZASAUUUUECS-UHFFFAOYSA-N
XLogP2.18
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S)-3-cyclopropyl-6-(3,4-dimethylphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 99812296
(6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 94441015
ethyl (6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 51929900
3-cyclopropyl-6-(3-ethoxy-4-hydroxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615426
6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502927
methyl 3-(3-chloro-4-fluorophenyl)-6-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42935286
[(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
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502929
ethyl (6R)-3-cyclopropyl-6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087083
2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092954
3-cyclopropyl-N-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615431
(1R,2R,3S,6S)-6-(7-methoxy-1,3-benzodioxol-5-yl)cyclohex-4-ene-1,2,3-triol
CID 11844270

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 51325748) is 3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is COc1cc(C2NC(=S)N(C3CC3)C(C)=C2C(=O)N(C)C)cc2c1OCO2.
What is the InChIKey of 3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is BIMZASAUUUUECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-10-15(18(23)21(2)3)16(20-19(27)22(10)12-5-6-12)11-7-13(24-4)17-14(8-11)25-9-26-17/h7-8,12,16H,5-6,9H2,1-4H3,(H,20,27).
What are the key properties of 3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-(7-methoxy-1,3-benzodioxol-5-yl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 51325748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).