6-Chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine

C12H12ClN3OS — CID 470528

IUPAC6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine
SMILESCOC1=CC=CC(=C1)CSC2=NC(=CC(=N2)Cl)N
InChIInChI=1S/C12H12ClN3OS/c1-17-9-4-2-3-8(5-9)7-18-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H2,14,15,16)
InChIKeyUNDHAVDDZLESST-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.10
Rot. Bonds4

About 6-Chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine

6-Chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine (PubChem CID 470528) has the molecular formula C12H12ClN3OS and a molecular weight of 281.76 g/mol. Its IUPAC name is 6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-Chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine
PubChem CID470528
Molecular FormulaC12H12ClN3OS
Molecular Weight281.76 g/mol
Exact Mass281.04
IUPAC Name6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine
SMILESCOC1=CC=CC(=C1)CSC2=NC(=CC(=N2)Cl)N
InChIInChI=1S/C12H12ClN3OS/c1-17-9-4-2-3-8(5-9)7-18-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H2,14,15,16)
InChIKeyUNDHAVDDZLESST-UHFFFAOYSA-N
XLogP3.10
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity259

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-Methoxybenzyl)sulfanyl]pyrimidine-2,4-Diamine
CID 25113144
6-Benzyl-2-[(3-methoxybenzyl)sulfanyl]pyrimidin-4-amine
CID 44816908
2-(3-Methoxybenzylthio)pyrimidine-4,6-diamine
CID 686956
2-(2-Phenoxyethylsulfanyl)pyrimidine-4,6-diamine
CID 2291042
6-chloro-N~4~-(3-methoxybenzyl)-N~2~-methyl-5-(methylsulfanyl)-2,4-pyrimidinediamine
CID 1475484
2-[2-(3-Methylphenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
CID 2475821
2-(1,3-Benzodioxol-5-ylmethylsulfanyl)-6-chloro-pyrimidin-4-amine
CID 470486
4-Amino-6-chloro-2-(4-methoxyphenylmethylthio)-pyrimidine
CID 470536
2-{[2-(4-Methylphenoxy)ethyl]sulfanyl}pyrimidine-4,6-diamine
CID 2293424
6-Phenylmethoxy-2-propylsulfanylpyrimidin-4-amine
CID 24823757
4-Benzyl-6-chloro-2-[(3-methoxybenzyl)sulfanyl]pyrimidine
CID 44816909
6-[(2-Chlorophenyl)methoxy]-2-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-amine
CID 45271624

Frequently Asked Questions

What is the IUPAC name of 6-Chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine?
The IUPAC name of 6-Chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine (CID 470528) is 6-chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for 6-Chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for 6-Chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine is COC1=CC=CC(=C1)CSC2=NC(=CC(=N2)Cl)N.
What is the InChIKey of 6-Chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine?
The InChIKey is UNDHAVDDZLESST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-17-9-4-2-3-8(5-9)7-18-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H2,14,15,16).
What are the key properties of 6-Chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine?
6-Chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine has a molecular weight of 281.76 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-Chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 470528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).