[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

C16H18BrN5O3 — CID 121258187

IUPAC[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Br)c(N)n1
InChIInChI=1S/C16H18BrN5O3/c1-24-13-8-10(15(23)22-4-6-25-7-5-22)2-3-12(13)20-16-19-9-11(17)14(18)21-16/h2-3,8-9H,4-7H2,1H3,(H3,18,19,20,21)
InChIKeyHSGUUYYBGWMRCS-UHFFFAOYSA-N
MW408.26 g/mol
LogP2.05
Rot. Bonds4

About [4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (PubChem CID 121258187) has the molecular formula C16H18BrN5O3 and a molecular weight of 408.26 g/mol. Its IUPAC name is [4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
PubChem CID121258187
Molecular FormulaC16H18BrN5O3
Molecular Weight408.26 g/mol
Exact Mass407.06
IUPAC Name[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Br)c(N)n1
InChIInChI=1S/C16H18BrN5O3/c1-24-13-8-10(15(23)22-4-6-25-7-5-22)2-3-12(13)20-16-19-9-11(17)14(18)21-16/h2-3,8-9H,4-7H2,1H3,(H3,18,19,20,21)
InChIKeyHSGUUYYBGWMRCS-UHFFFAOYSA-N
XLogP2.05
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (CID 121258187) is [4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Br)c(N)n1.
What is the InChIKey of [4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is HSGUUYYBGWMRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O3/c1-24-13-8-10(15(23)22-4-6-25-7-5-22)2-3-12(13)20-16-19-9-11(17)14(18)21-16/h2-3,8-9H,4-7H2,1H3,(H3,18,19,20,21).
What are the key properties of [4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 408.26 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 121258187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).