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

C8H13N5O3 — CID 80840719

IUPAC1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C8H13N5O3/c1-8(2,14)3-10-7-5(13(15)16)6(9)11-4-12-7/h4,14H,3H2,1-2H3,(H3,9,10,11,12)
InChIKeyNUIGCDWKJMMCCB-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.15
Rot. Bonds4

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

1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol (PubChem CID 80840719) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
PubChem CID80840719
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C8H13N5O3/c1-8(2,14)3-10-7-5(13(15)16)6(9)11-4-12-7/h4,14H,3H2,1-2H3,(H3,9,10,11,12)
InChIKeyNUIGCDWKJMMCCB-UHFFFAOYSA-N
XLogP0.15
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
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-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80831700
4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide
CID 80793356
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462
1-[(6-amino-5-methylpyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840720
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
CID 83117408
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787351

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol (CID 80840719) is 1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol is CC(C)(O)CNc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol?
The InChIKey is NUIGCDWKJMMCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-8(2,14)3-10-7-5(13(15)16)6(9)11-4-12-7/h4,14H,3H2,1-2H3,(H3,9,10,11,12).
What are the key properties of 1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol?
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol has a molecular weight of 227.22 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol is sourced from PubChem (CID 80840719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).