4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine

C20H21N3O3S — CID 24989920

IUPAC4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
SMILESCOc1cc(CNc2nccc(Sc3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H21N3O3S/c1-24-16-11-14(12-17(25-2)19(16)26-3)13-22-20-21-10-9-18(23-20)27-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,22,23)
InChIKeyPDCUMDXKYYUEEH-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.27
Rot. Bonds8

About 4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine

4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 24989920) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
PubChem CID24989920
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
SMILESCOc1cc(CNc2nccc(Sc3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H21N3O3S/c1-24-16-11-14(12-17(25-2)19(16)26-3)13-22-20-21-10-9-18(23-20)27-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,22,23)
InChIKeyPDCUMDXKYYUEEH-UHFFFAOYSA-N
XLogP4.27
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 868190
2-[5-[[4-(4-fluorophenyl)sulfanylpyrimidin-2-yl]amino]-2,3-dimethoxyphenoxy]ethanol
CID 18327487
2-N-benzyl-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112889572
6-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine
CID 78851491
4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171989236
2-N-benzyl-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 23452352
N-ethyl-4-pyridin-4-ylsulfanylpyrimidin-2-amine
CID 80891030
5-chloro-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171705192
6-bromo-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine
CID 103926109
4-naphthalen-2-ylsulfanyl-N-propylpyrimidin-2-amine
CID 80873237
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 126474913

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine (CID 24989920) is 4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine is COc1cc(CNc2nccc(Sc3ccccc3)n2)cc(OC)c1OC.
What is the InChIKey of 4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine?
The InChIKey is PDCUMDXKYYUEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-24-16-11-14(12-17(25-2)19(16)26-3)13-22-20-21-10-9-18(23-20)27-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,22,23).
What are the key properties of 4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine?
4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 383.47 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 24989920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).