4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine

C19H18Cl2N4O3S — CID 71028116

IUPAC4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine
SMILESCOc1ccc(OC)c(Sc2cc(-c3cc(OCN)c(Cl)cc3Cl)nc(N)n2)c1
InChIInChI=1S/C19H18Cl2N4O3S/c1-26-10-3-4-15(27-2)17(5-10)29-18-8-14(24-19(23)25-18)11-6-16(28-9-22)13(21)7-12(11)20/h3-8H,9,22H2,1-2H3,(H2,23,24,25)
InChIKeyHHCLOBUYNOQMMP-UHFFFAOYSA-N
MW453.35 g/mol
LogP4.50
Rot. Bonds7

About 4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine

4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine (PubChem CID 71028116) has the molecular formula C19H18Cl2N4O3S and a molecular weight of 453.35 g/mol. Its IUPAC name is 4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine
PubChem CID71028116
Molecular FormulaC19H18Cl2N4O3S
Molecular Weight453.35 g/mol
Exact Mass452.05
IUPAC Name4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine
SMILESCOc1ccc(OC)c(Sc2cc(-c3cc(OCN)c(Cl)cc3Cl)nc(N)n2)c1
InChIInChI=1S/C19H18Cl2N4O3S/c1-26-10-3-4-15(27-2)17(5-10)29-18-8-14(24-19(23)25-18)11-6-16(28-9-22)13(21)7-12(11)20/h3-8H,9,22H2,1-2H3,(H2,23,24,25)
InChIKeyHHCLOBUYNOQMMP-UHFFFAOYSA-N
XLogP4.50
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,6-bis(2,5-dimethoxyphenyl)pyrimidin-2-amine
CID 75359779
4-(2,4-dichlorophenyl)-6-methoxypyrimidin-2-amine
CID 39826310
4-(2,5-dimethoxyphenyl)-6-(furan-2-yl)pyrimidin-2-amine
CID 75359770
2-chloro-4-(2,5-dimethoxyphenyl)pyrimidine
CID 24902001
[2-[(5-chloro-2-pyridinyl)sulfanyl]-4-methoxyphenyl]methanamine
CID 81304113
4-(2,5-dimethoxyphenyl)-6-thiophen-2-ylpyrimidin-2-amine
CID 75359777
2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol
CID 91121103
4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 675262
4-(3-chloro-4-methoxyphenyl)pyrimidin-2-amine
CID 82291455
4-hydrazinyl-6-(2-methoxyphenyl)sulfanylpyrimidin-2-amine
CID 80923485
2-[4-(2,5-dimethoxyphenyl)-6-methylpyrimidin-2-yl]ethanamine
CID 95475597
4-methoxy-6-(2-methoxy-5-methylphenyl)pyrimidin-2-amine
CID 114052966

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine?
The IUPAC name of 4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine (CID 71028116) is 4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine is COc1ccc(OC)c(Sc2cc(-c3cc(OCN)c(Cl)cc3Cl)nc(N)n2)c1.
What is the InChIKey of 4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine?
The InChIKey is HHCLOBUYNOQMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3S/c1-26-10-3-4-15(27-2)17(5-10)29-18-8-14(24-19(23)25-18)11-6-16(28-9-22)13(21)7-12(11)20/h3-8H,9,22H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine?
4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine has a molecular weight of 453.35 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 71028116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).