3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol

C10H17N5O3 — CID 114045405

IUPAC3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
SMILESCNc1ncc([N+](=O)[O-])c(NC(C)(C)CCO)n1
InChIInChI=1S/C10H17N5O3/c1-10(2,4-5-16)14-8-7(15(17)18)6-12-9(11-3)13-8/h6,16H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyDYBLLHDOCJFMEA-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.00
Rot. Bonds6

About 3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol

3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol (PubChem CID 114045405) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
PubChem CID114045405
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
SMILESCNc1ncc([N+](=O)[O-])c(NC(C)(C)CCO)n1
InChIInChI=1S/C10H17N5O3/c1-10(2,4-5-16)14-8-7(15(17)18)6-12-9(11-3)13-8/h6,16H,4-5H2,1-3H3,(H2,11,12,13,14)
InChIKeyDYBLLHDOCJFMEA-UHFFFAOYSA-N
XLogP1.00
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.00
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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Related Compounds

4-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]pentan-1-ol
CID 106358076
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103472091
3-methyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]butan-1-ol
CID 103080149
2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol
CID 106198498
3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 106103295
4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine
CID 106378473
4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine
CID 106041456
2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 106327542
tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate
CID 140821913
3-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]pentan-1-ol
CID 106179181
3-[(2-hydrazinyl-5-nitropyrimidin-4-yl)amino]-N,2,2-trimethylpropanamide
CID 106280909

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol (CID 114045405) is 3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol is CNc1ncc([N+](=O)[O-])c(NC(C)(C)CCO)n1.
What is the InChIKey of 3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is DYBLLHDOCJFMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-10(2,4-5-16)14-8-7(15(17)18)6-12-9(11-3)13-8/h6,16H,4-5H2,1-3H3,(H2,11,12,13,14).
What are the key properties of 3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol?
3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 255.28 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 114045405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).