(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol

C16H22BrN5O3S — CID 91114393

IUPAC(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol
SMILESC=S(N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@@H](C)O)n2)cc1
InChIInChI=1S/C16H22BrN5O3S/c1-10(23)14(9-25-2)21-15-13(17)8-19-16(22-15)20-11-4-6-12(7-5-11)26(3,18)24/h4-8,10,14,23H,3,9H2,1-2H3,(H2,18,24)(H2,19,20,21,22)/t10-,14-,26?/m1/s1
InChIKeyAITHXHFWEJLEEC-VXMTXHJISA-N
MW444.36 g/mol
LogP1.74
Rot. Bonds8

About (2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol

(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol (PubChem CID 91114393) has the molecular formula C16H22BrN5O3S and a molecular weight of 444.36 g/mol. Its IUPAC name is (2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol
PubChem CID91114393
Molecular FormulaC16H22BrN5O3S
Molecular Weight444.36 g/mol
Exact Mass443.06
IUPAC Name(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol
SMILESC=S(N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@@H](C)O)n2)cc1
InChIInChI=1S/C16H22BrN5O3S/c1-10(23)14(9-25-2)21-15-13(17)8-19-16(22-15)20-11-4-6-12(7-5-11)26(3,18)24/h4-8,10,14,23H,3,9H2,1-2H3,(H2,18,24)(H2,19,20,21,22)/t10-,14-,26?/m1/s1
InChIKeyAITHXHFWEJLEEC-VXMTXHJISA-N
XLogP1.74
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol?
The IUPAC name of (2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol (CID 91114393) is (2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol.
What is the SMILES notation for (2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol?
The canonical SMILES for (2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol is C=S(N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](COC)[C@@H](C)O)n2)cc1.
What is the InChIKey of (2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol?
The InChIKey is AITHXHFWEJLEEC-VXMTXHJISA-N. The full InChI is InChI=1S/C16H22BrN5O3S/c1-10(23)14(9-25-2)21-15-13(17)8-19-16(22-15)20-11-4-6-12(7-5-11)26(3,18)24/h4-8,10,14,23H,3,9H2,1-2H3,(H2,18,24)(H2,19,20,21,22)/t10-,14-,26?/m1/s1.
What are the key properties of (2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol?
(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol has a molecular weight of 444.36 g/mol, XLogP of 1.74, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol is sourced from PubChem (CID 91114393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).