2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol

C9H13N5O3 — CID 80829831

IUPAC2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol
SMILESNc1ncnc(NCC(O)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O3/c10-8-7(14(16)17)9(13-4-12-8)11-3-6(15)5-1-2-5/h4-6,15H,1-3H2,(H3,10,11,12,13)
InChIKeyFRRFDFCFYFSFSX-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.15
Rot. Bonds5

About 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol

2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol (PubChem CID 80829831) has the molecular formula C9H13N5O3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol.

Molecular Properties

Compound Name2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol
PubChem CID80829831
Molecular FormulaC9H13N5O3
Molecular Weight239.23 g/mol
Exact Mass239.10
IUPAC Name2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol
SMILESNc1ncnc(NCC(O)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O3/c10-8-7(14(16)17)9(13-4-12-8)11-3-6(15)5-1-2-5/h4-6,15H,1-3H2,(H3,10,11,12,13)
InChIKeyFRRFDFCFYFSFSX-UHFFFAOYSA-N
XLogP0.15
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.15
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-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462
4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80800116
4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine
CID 80780873
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-1-cyclopropylethanol
CID 80829528
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide
CID 80793356
4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430
1-cyclopentyl-2-[(4-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 133306955
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 106029026
4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide
CID 80849403
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
CID 83117408

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol?
The IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol (CID 80829831) is 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol.
What is the SMILES notation for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol?
The canonical SMILES for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol is Nc1ncnc(NCC(O)C2CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol?
The InChIKey is FRRFDFCFYFSFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3/c10-8-7(14(16)17)9(13-4-12-8)11-3-6(15)5-1-2-5/h4-6,15H,1-3H2,(H3,10,11,12,13).
What are the key properties of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol?
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol has a molecular weight of 239.23 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol is sourced from PubChem (CID 80829831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).