N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C22H25N3O3S — CID 19581386

IUPACN-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc(C2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-4-28-17-11-10-16(12-18(17)27-3)20-19(14(2)24-22(29)25-20)21(26)23-13-15-8-6-5-7-9-15/h5-12,20H,4,13H2,1-3H3,(H,23,26)(H2,24,25,29)
InChIKeyYRBWCDZBMIYMIG-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.20
Rot. Bonds7

About N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 19581386) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID19581386
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc(C2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-4-28-17-11-10-16(12-18(17)27-3)20-19(14(2)24-22(29)25-20)21(26)23-13-15-8-6-5-7-9-15/h5-12,20H,4,13H2,1-3H3,(H,23,26)(H2,24,25,29)
InChIKeyYRBWCDZBMIYMIG-UHFFFAOYSA-N
XLogP3.20
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.20
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

(4S)-N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 51424404
(4R)-N-benzyl-4-(4-butoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27101011
(4R)-N-benzyl-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 29055936
1-[(4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 124605454
(4S)-N-benzyl-4-(2-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1017425
methyl 4-(3,4-diethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2914178
4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3567983
4-(3,4-diethoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3946444
N-benzyl-4-(3-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2971949
ethyl 2-[4-[5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]-5-chloro-2-methoxyphenoxy]propanoate
CID 2962545
2-[2-ethoxy-4-[(4R)-5-methoxycarbonyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetic acid
CID 1308433
(4S)-N-benzyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7393809

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 19581386) is N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCOc1ccc(C2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is YRBWCDZBMIYMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-28-17-11-10-16(12-18(17)27-3)20-19(14(2)24-22(29)25-20)21(26)23-13-15-8-6-5-7-9-15/h5-12,20H,4,13H2,1-3H3,(H,23,26)(H2,24,25,29).
What are the key properties of N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 19581386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).