2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol

C13H23N5O3 — CID 106198498

IUPAC2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol
SMILESCCCNc1ncc([N+](=O)[O-])c(NC(C)(C)C(C)(C)O)n1
InChIInChI=1S/C13H23N5O3/c1-6-7-14-11-15-8-9(18(20)21)10(16-11)17-12(2,3)13(4,5)19/h8,19H,6-7H2,1-5H3,(H2,14,15,16,17)
InChIKeyFMHRIBPFFDWHMN-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.17
Rot. Bonds7

About 2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol

2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol (PubChem CID 106198498) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol.

Molecular Properties

Compound Name2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol
PubChem CID106198498
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol
SMILESCCCNc1ncc([N+](=O)[O-])c(NC(C)(C)C(C)(C)O)n1
InChIInChI=1S/C13H23N5O3/c1-6-7-14-11-15-8-9(18(20)21)10(16-11)17-12(2,3)13(4,5)19/h8,19H,6-7H2,1-5H3,(H2,14,15,16,17)
InChIKeyFMHRIBPFFDWHMN-UHFFFAOYSA-N
XLogP2.17
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol?
The IUPAC name of 2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol (CID 106198498) is 2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol.
What is the SMILES notation for 2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol?
The canonical SMILES for 2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol is CCCNc1ncc([N+](=O)[O-])c(NC(C)(C)C(C)(C)O)n1.
What is the InChIKey of 2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol?
The InChIKey is FMHRIBPFFDWHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-6-7-14-11-15-8-9(18(20)21)10(16-11)17-12(2,3)13(4,5)19/h8,19H,6-7H2,1-5H3,(H2,14,15,16,17).
What are the key properties of 2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol?
2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol has a molecular weight of 297.36 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol is sourced from PubChem (CID 106198498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).