2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate

C17H21BrClN3O3S — CID 87843531

IUPAC2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate
SMILESCc1nc(Cl)c(CCOS(C)(=O)=O)c(Nc2ccc(C(C)C)cc2Br)n1
InChIInChI=1S/C17H21BrClN3O3S/c1-10(2)12-5-6-15(14(18)9-12)22-17-13(7-8-25-26(4,23)24)16(19)20-11(3)21-17/h5-6,9-10H,7-8H2,1-4H3,(H,20,21,22)
InChIKeyGVYVDHZGEWIUDY-UHFFFAOYSA-N
MW462.80 g/mol
LogP4.59
Rot. Bonds7

About 2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate

2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate (PubChem CID 87843531) has the molecular formula C17H21BrClN3O3S and a molecular weight of 462.80 g/mol. Its IUPAC name is 2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate
PubChem CID87843531
Molecular FormulaC17H21BrClN3O3S
Molecular Weight462.80 g/mol
Exact Mass461.02
IUPAC Name2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate
SMILESCc1nc(Cl)c(CCOS(C)(=O)=O)c(Nc2ccc(C(C)C)cc2Br)n1
InChIInChI=1S/C17H21BrClN3O3S/c1-10(2)12-5-6-15(14(18)9-12)22-17-13(7-8-25-26(4,23)24)16(19)20-11(3)21-17/h5-6,9-10H,7-8H2,1-4H3,(H,20,21,22)
InChIKeyGVYVDHZGEWIUDY-UHFFFAOYSA-N
XLogP4.59
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.80
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate?
The IUPAC name of 2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate (CID 87843531) is 2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate is Cc1nc(Cl)c(CCOS(C)(=O)=O)c(Nc2ccc(C(C)C)cc2Br)n1.
What is the InChIKey of 2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate?
The InChIKey is GVYVDHZGEWIUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClN3O3S/c1-10(2)12-5-6-15(14(18)9-12)22-17-13(7-8-25-26(4,23)24)16(19)20-11(3)21-17/h5-6,9-10H,7-8H2,1-4H3,(H,20,21,22).
What are the key properties of 2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate?
2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate has a molecular weight of 462.80 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-4-propan-2-ylanilino)-6-chloro-2-methylpyrimidin-5-yl]ethyl methanesulfonate is sourced from PubChem (CID 87843531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).