(2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol

C14H18BrN5O2S — CID 90891756

IUPAC(2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol
SMILESC=S(N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C14H18BrN5O2S/c1-9(8-21)18-13-12(15)7-17-14(20-13)19-10-3-5-11(6-4-10)23(2,16)22/h3-7,9,21H,2,8H2,1H3,(H2,16,22)(H2,17,18,19,20)/t9-,23?/m1/s1
InChIKeyRUBJVVPNQNTSNY-UNQQDFMRSA-N
MW400.30 g/mol
LogP1.72
Rot. Bonds6

About (2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol

(2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol (PubChem CID 90891756) has the molecular formula C14H18BrN5O2S and a molecular weight of 400.30 g/mol. Its IUPAC name is (2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol
PubChem CID90891756
Molecular FormulaC14H18BrN5O2S
Molecular Weight400.30 g/mol
Exact Mass399.04
IUPAC Name(2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol
SMILESC=S(N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C14H18BrN5O2S/c1-9(8-21)18-13-12(15)7-17-14(20-13)19-10-3-5-11(6-4-10)23(2,16)22/h3-7,9,21H,2,8H2,1H3,(H2,16,22)(H2,17,18,19,20)/t9-,23?/m1/s1
InChIKeyRUBJVVPNQNTSNY-UNQQDFMRSA-N
XLogP1.72
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of (2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol (CID 90891756) is (2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol is C=S(N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of (2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is RUBJVVPNQNTSNY-UNQQDFMRSA-N. The full InChI is InChI=1S/C14H18BrN5O2S/c1-9(8-21)18-13-12(15)7-17-14(20-13)19-10-3-5-11(6-4-10)23(2,16)22/h3-7,9,21H,2,8H2,1H3,(H2,16,22)(H2,17,18,19,20)/t9-,23?/m1/s1.
What are the key properties of (2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol?
(2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 400.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 90891756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).