N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine

C15H18IN3S — CID 66305523

IUPACN-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCCNc1nc(CSc2cccc(C)c2)nc(C)c1I
InChIInChI=1S/C15H18IN3S/c1-4-17-15-14(16)11(3)18-13(19-15)9-20-12-7-5-6-10(2)8-12/h5-8H,4,9H2,1-3H3,(H,17,18,19)
InChIKeyOUTUNWFWKCRELG-UHFFFAOYSA-N
MW399.30 g/mol
LogP4.42
Rot. Bonds5

About N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine

N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine (PubChem CID 66305523) has the molecular formula C15H18IN3S and a molecular weight of 399.30 g/mol. Its IUPAC name is N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
PubChem CID66305523
Molecular FormulaC15H18IN3S
Molecular Weight399.30 g/mol
Exact Mass399.03
IUPAC NameN-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCCNc1nc(CSc2cccc(C)c2)nc(C)c1I
InChIInChI=1S/C15H18IN3S/c1-4-17-15-14(16)11(3)18-13(19-15)9-20-12-7-5-6-10(2)8-12/h5-8H,4,9H2,1-3H3,(H,17,18,19)
InChIKeyOUTUNWFWKCRELG-UHFFFAOYSA-N
XLogP4.42
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine
CID 66306920
5-iodo-N,6-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66306900
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethylpyrimidin-4-amine
CID 66070669
[5-fluoro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]hydrazine
CID 66086639
N-ethyl-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66087621
N-ethyl-5-iodo-6-methyl-2-(3-methylphenyl)pyrimidin-4-amine
CID 66304720
5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66305916
N-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidin-4-amine
CID 66087219
5-bromo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66307443
2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine
CID 66304350
4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
CID 66087152
4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine
CID 80550367

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The IUPAC name of N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine (CID 66305523) is N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The canonical SMILES for N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine is CCNc1nc(CSc2cccc(C)c2)nc(C)c1I.
What is the InChIKey of N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The InChIKey is OUTUNWFWKCRELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN3S/c1-4-17-15-14(16)11(3)18-13(19-15)9-20-12-7-5-6-10(2)8-12/h5-8H,4,9H2,1-3H3,(H,17,18,19).
What are the key properties of N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine has a molecular weight of 399.30 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine is sourced from PubChem (CID 66305523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).