4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C18H24ClN3O3S — CID 19615474

IUPAC4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1cc(C2NC(=S)NC(C)=C2C(=O)N(CC)CC)cc(Cl)c1O
InChIInChI=1S/C18H24ClN3O3S/c1-5-22(6-2)17(24)14-10(4)20-18(26)21-15(14)11-8-12(19)16(23)13(9-11)25-7-3/h8-9,15,23H,5-7H2,1-4H3,(H2,20,21,26)
InChIKeyPTWBZNSBMQNEQF-UHFFFAOYSA-N
MW397.93 g/mol
LogP3.11
Rot. Bonds6

About 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 19615474) has the molecular formula C18H24ClN3O3S and a molecular weight of 397.93 g/mol. Its IUPAC name is 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID19615474
Molecular FormulaC18H24ClN3O3S
Molecular Weight397.93 g/mol
Exact Mass397.12
IUPAC Name4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1cc(C2NC(=S)NC(C)=C2C(=O)N(CC)CC)cc(Cl)c1O
InChIInChI=1S/C18H24ClN3O3S/c1-5-22(6-2)17(24)14-10(4)20-18(26)21-15(14)11-8-12(19)16(23)13(9-11)25-7-3/h8-9,15,23H,5-7H2,1-4H3,(H2,20,21,26)
InChIKeyPTWBZNSBMQNEQF-UHFFFAOYSA-N
XLogP3.11
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 53.11
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

4-(3-chloro-4-hydroxy-5-methoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42914707
ethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1085742
1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1012482
methyl (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500314
propyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843950
N,N-diethyl-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42992048
N,N-diethyl-4-(4-methoxy-2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2937774
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
(4R)-N,N-diethyl-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652120
(4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8871941
N,N-diethyl-6-methyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3548254
(4S)-N-benzyl-4-(2-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1017425

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 19615474) is 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCOc1cc(C2NC(=S)NC(C)=C2C(=O)N(CC)CC)cc(Cl)c1O.
What is the InChIKey of 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is PTWBZNSBMQNEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3S/c1-5-22(6-2)17(24)14-10(4)20-18(26)21-15(14)11-8-12(19)16(23)13(9-11)25-7-3/h8-9,15,23H,5-7H2,1-4H3,(H2,20,21,26).
What are the key properties of 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 397.93 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 19615474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).