2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one

C17H18BrN5O2S — CID 12951577

IUPAC2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NCCSCc2[nH]cnc2Br)ncc1OCc1ccccc1
InChIInChI=1S/C17H18BrN5O2S/c18-15-13(21-11-22-15)10-26-7-6-19-17-20-8-14(16(24)23-17)25-9-12-4-2-1-3-5-12/h1-5,8,11H,6-7,9-10H2,(H,21,22)(H2,19,20,23,24)
InChIKeyQCRYTAREHNAPCO-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.18
Rot. Bonds9

About 2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one

2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one (PubChem CID 12951577) has the molecular formula C17H18BrN5O2S and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one
PubChem CID12951577
Molecular FormulaC17H18BrN5O2S
Molecular Weight436.34 g/mol
Exact Mass435.04
IUPAC Name2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(NCCSCc2[nH]cnc2Br)ncc1OCc1ccccc1
InChIInChI=1S/C17H18BrN5O2S/c18-15-13(21-11-22-15)10-26-7-6-19-17-20-8-14(16(24)23-17)25-9-12-4-2-1-3-5-12/h1-5,8,11H,6-7,9-10H2,(H,21,22)(H2,19,20,23,24)
InChIKeyQCRYTAREHNAPCO-UHFFFAOYSA-N
XLogP3.18
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one (CID 12951577) is 2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one is O=c1[nH]c(NCCSCc2[nH]cnc2Br)ncc1OCc1ccccc1.
What is the InChIKey of 2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one?
The InChIKey is QCRYTAREHNAPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2S/c18-15-13(21-11-22-15)10-26-7-6-19-17-20-8-14(16(24)23-17)25-9-12-4-2-1-3-5-12/h1-5,8,11H,6-7,9-10H2,(H,21,22)(H2,19,20,23,24).
What are the key properties of 2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one?
2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one has a molecular weight of 436.34 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-1H-imidazol-5-yl)methylsulfanyl]ethylamino]-5-phenylmethoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 12951577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).