2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine

C14H13BrIN3S — CID 66302158

IUPAC2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine
SMILESNc1nc(CSc2cccc(Br)c2)nc(C2CC2)c1I
InChIInChI=1S/C14H13BrIN3S/c15-9-2-1-3-10(6-9)20-7-11-18-13(8-4-5-8)12(16)14(17)19-11/h1-3,6,8H,4-5,7H2,(H2,17,18,19)
InChIKeyYBDNAIHUBVLMAV-UHFFFAOYSA-N
MW462.15 g/mol
LogP4.60
Rot. Bonds4

About 2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine

2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine (PubChem CID 66302158) has the molecular formula C14H13BrIN3S and a molecular weight of 462.15 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine
PubChem CID66302158
Molecular FormulaC14H13BrIN3S
Molecular Weight462.15 g/mol
Exact Mass460.91
IUPAC Name2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine
SMILESNc1nc(CSc2cccc(Br)c2)nc(C2CC2)c1I
InChIInChI=1S/C14H13BrIN3S/c15-9-2-1-3-10(6-9)20-7-11-18-13(8-4-5-8)12(16)14(17)19-11/h1-3,6,8H,4-5,7H2,(H2,17,18,19)
InChIKeyYBDNAIHUBVLMAV-UHFFFAOYSA-N
XLogP4.60
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.15
LogP ≤ 54.60
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

2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine
CID 66314964
2-[(3-bromophenyl)sulfanylmethyl]-4-cyclopropylpyrimidine-5-carboxylic acid
CID 66158657
5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine
CID 66316000
2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine
CID 66293895
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine
CID 80550465
2-(butan-2-ylsulfanylmethyl)-6-cyclopropyl-5-iodopyrimidin-4-amine
CID 66301540
2-[(3-fluorophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine
CID 66305382
2-(4-bromophenyl)-6-cyclopropyl-5-iodopyrimidin-4-amine
CID 66303584
5-bromo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66307443
2-[(4-bromophenyl)sulfanylmethyl]-5-iodo-6-propylpyrimidin-4-amine
CID 66307765
3-[(3-bromophenyl)sulfanylmethyl]quinolin-2-amine
CID 62804814
4-[(3-bromophenyl)sulfanylmethyl]aniline
CID 62805320

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine?
The IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine (CID 66302158) is 2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for 2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine?
The canonical SMILES for 2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine is Nc1nc(CSc2cccc(Br)c2)nc(C2CC2)c1I.
What is the InChIKey of 2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine?
The InChIKey is YBDNAIHUBVLMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrIN3S/c15-9-2-1-3-10(6-9)20-7-11-18-13(8-4-5-8)12(16)14(17)19-11/h1-3,6,8H,4-5,7H2,(H2,17,18,19).
What are the key properties of 2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine?
2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine has a molecular weight of 462.15 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 66302158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).