2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine

C14H11BrClIN2 — CID 66293895

IUPAC2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine
SMILESClc1nc(Cc2cccc(Br)c2)nc(C2CC2)c1I
InChIInChI=1S/C14H11BrClIN2/c15-10-3-1-2-8(6-10)7-11-18-13(9-4-5-9)12(17)14(16)19-11/h1-3,6,9H,4-5,7H2
InChIKeyIVTSLJROHPMSMH-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.97
Rot. Bonds3

About 2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine

2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine (PubChem CID 66293895) has the molecular formula C14H11BrClIN2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine
PubChem CID66293895
Molecular FormulaC14H11BrClIN2
Molecular Weight449.52 g/mol
Exact Mass447.88
IUPAC Name2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine
SMILESClc1nc(Cc2cccc(Br)c2)nc(C2CC2)c1I
InChIInChI=1S/C14H11BrClIN2/c15-10-3-1-2-8(6-10)7-11-18-13(9-4-5-9)12(17)14(16)19-11/h1-3,6,9H,4-5,7H2
InChIKeyIVTSLJROHPMSMH-UHFFFAOYSA-N
XLogP4.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-cyclopropyl-5-iodo-2-[(3-methylphenyl)methyl]pyrimidine
CID 66292286
4-chloro-6-cyclopropyl-5-iodo-2-[(3-methoxyphenyl)methyl]pyrimidine
CID 66292488
2-[(2-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine
CID 66293290
2-[(3-bromophenyl)methyl]-4-chloro-5-iodo-6-(methoxymethyl)pyrimidine
CID 66293662
2-[(3-chlorophenyl)methyl]-6-cyclopropyl-5-iodo-N-methylpyrimidin-4-amine
CID 66302364
4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-5-iodopyrimidine
CID 66293688
5-bromo-2-[(4-bromophenyl)methyl]-4-chloro-6-cyclopropylpyrimidine
CID 66293928
2-[(3-bromophenyl)methyl]-4-chloro-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 106470645
5-bromo-4-chloro-2-[(4-chlorophenyl)methyl]-6-cyclopropylpyrimidine
CID 66293927
2-[(3-bromophenyl)sulfanylmethyl]-6-cyclopropyl-5-iodopyrimidin-4-amine
CID 66302158
5-bromo-4-chloro-6-cyclopropyl-2-(pyridin-4-ylmethyl)pyrimidine
CID 66294333
2-[(3-bromophenyl)methyl]-4-chloro-6-methyl-5-propan-2-ylpyrimidine
CID 55185799

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine (CID 66293895) is 2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine is Clc1nc(Cc2cccc(Br)c2)nc(C2CC2)c1I.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine?
The InChIKey is IVTSLJROHPMSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClIN2/c15-10-3-1-2-8(6-10)7-11-18-13(9-4-5-9)12(17)14(16)19-11/h1-3,6,9H,4-5,7H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine?
2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine has a molecular weight of 449.52 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4-chloro-6-cyclopropyl-5-iodopyrimidine is sourced from PubChem (CID 66293895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).