5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine

C14H16IN3S — CID 66305916

IUPAC5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCNc1nc(CSc2ccc(C)cc2)nc(C)c1I
InChIInChI=1S/C14H16IN3S/c1-9-4-6-11(7-5-9)19-8-12-17-10(2)13(15)14(16-3)18-12/h4-7H,8H2,1-3H3,(H,16,17,18)
InChIKeyZIRQSRPYIUNECM-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.03
Rot. Bonds4

About 5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine

5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine (PubChem CID 66305916) has the molecular formula C14H16IN3S and a molecular weight of 385.27 g/mol. Its IUPAC name is 5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
PubChem CID66305916
Molecular FormulaC14H16IN3S
Molecular Weight385.27 g/mol
Exact Mass385.01
IUPAC Name5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCNc1nc(CSc2ccc(C)cc2)nc(C)c1I
InChIInChI=1S/C14H16IN3S/c1-9-4-6-11(7-5-9)19-8-12-17-10(2)13(15)14(16-3)18-12/h4-7H,8H2,1-3H3,(H,16,17,18)
InChIKeyZIRQSRPYIUNECM-UHFFFAOYSA-N
XLogP4.03
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.03
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-N,6-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66306900
2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine
CID 66306504
2-[(2-bromophenyl)sulfanylmethyl]-5-iodo-N,6-dimethylpyrimidin-4-amine
CID 66307296
5-bromo-6-cyclopropyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66304381
6-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-5-iodo-N-methylpyrimidin-4-amine
CID 66298882
N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66305523
2-[(4-chlorophenyl)sulfanylmethyl]-5-iodo-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66298176
5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-N-propylpyrimidin-4-amine
CID 66306920
2-(butan-2-ylsulfanylmethyl)-5-iodo-N,6-dimethylpyrimidin-4-amine
CID 66306899
6-ethyl-N-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66066020
4-chloro-5-iodo-2-[(4-methylphenyl)sulfanylmethyl]-6-propan-2-ylpyrimidine
CID 66292619
5-iodo-N,6-dimethyl-2-(2-phenylethyl)pyrimidin-4-amine
CID 66306895

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The IUPAC name of 5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine (CID 66305916) is 5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The canonical SMILES for 5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine is CNc1nc(CSc2ccc(C)cc2)nc(C)c1I.
What is the InChIKey of 5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The InChIKey is ZIRQSRPYIUNECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3S/c1-9-4-6-11(7-5-9)19-8-12-17-10(2)13(15)14(16-3)18-12/h4-7H,8H2,1-3H3,(H,16,17,18).
What are the key properties of 5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine has a molecular weight of 385.27 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N,6-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine is sourced from PubChem (CID 66305916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).