4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol

C17H18BrN5O2 — CID 18358918

IUPAC4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol
SMILESOCC(O)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C17H18BrN5O2/c18-11-2-1-3-12(6-11)23-17-14-7-16(19-5-4-13(25)9-24)20-8-15(14)21-10-22-17/h1-3,6-8,10,13,24-25H,4-5,9H2,(H,19,20)(H,21,22,23)
InChIKeyFJAQSBNUTKFIAY-UHFFFAOYSA-N
MW404.27 g/mol
LogP2.69
Rot. Bonds7

About 4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol

4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol (PubChem CID 18358918) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is 4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol.

Molecular Properties

Compound Name4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol
PubChem CID18358918
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC Name4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol
SMILESOCC(O)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C17H18BrN5O2/c18-11-2-1-3-12(6-11)23-17-14-7-16(19-5-4-13(25)9-24)20-8-15(14)21-10-22-17/h1-3,6-8,10,13,24-25H,4-5,9H2,(H,19,20)(H,21,22,23)
InChIKeyFJAQSBNUTKFIAY-UHFFFAOYSA-N
XLogP2.69
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol?
The IUPAC name of 4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol (CID 18358918) is 4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol.
What is the SMILES notation for 4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol?
The canonical SMILES for 4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol is OCC(O)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol?
The InChIKey is FJAQSBNUTKFIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c18-11-2-1-3-12(6-11)23-17-14-7-16(19-5-4-13(25)9-24)20-8-15(14)21-10-22-17/h1-3,6-8,10,13,24-25H,4-5,9H2,(H,19,20)(H,21,22,23).
What are the key properties of 4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol?
4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol has a molecular weight of 404.27 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]butane-1,2-diol is sourced from PubChem (CID 18358918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).