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

C8H13N5O3 — CID 80826749

IUPAC1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol
SMILESCC(O)CN(C)c1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C8H13N5O3/c1-5(14)3-12(2)8-6(13(15)16)7(9)10-4-11-8/h4-5,14H,3H2,1-2H3,(H2,9,10,11)
InChIKeyQYMBGMPONPMYLH-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.22
Rot. Bonds4

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

1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol (PubChem CID 80826749) 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)-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol
PubChem CID80826749
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol
SMILESCC(O)CN(C)c1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C8H13N5O3/c1-5(14)3-12(2)8-6(13(15)16)7(9)10-4-11-8/h4-5,14H,3H2,1-2H3,(H2,9,10,11)
InChIKeyQYMBGMPONPMYLH-UHFFFAOYSA-N
XLogP-0.22
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
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

2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 51045406
4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80791146
2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
CID 80808538
4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80797881
1-[[(6-amino-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol
CID 114953991
4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80784628
4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80839205
(2R)-1-[[6-amino-5-(methylideneamino)pyrimidin-4-yl]-methylamino]propan-2-ol
CID 143368314
4-N-[2-(dimethylamino)ethyl]-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80815798
4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80821259
2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide
CID 80808990
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide
CID 80793356

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol?
The IUPAC name of 1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol (CID 80826749) is 1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol.
What is the SMILES notation for 1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol?
The canonical SMILES for 1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol is CC(O)CN(C)c1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol?
The InChIKey is QYMBGMPONPMYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-5(14)3-12(2)8-6(13(15)16)7(9)10-4-11-8/h4-5,14H,3H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol?
1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol has a molecular weight of 227.22 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol is sourced from PubChem (CID 80826749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).