5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol

C12H20N6O3 — CID 80831961

IUPAC5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol
SMILESCNc1ncnc(N2CC(O)CC2CN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N6O3/c1-13-11-10(18(20)21)12(15-7-14-11)17-6-9(19)4-8(17)5-16(2)3/h7-9,19H,4-6H2,1-3H3,(H,13,14,15)
InChIKeySYAJJXXWXJGBLQ-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.07
Rot. Bonds5

About 5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol

5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 80831961) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID80831961
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol
SMILESCNc1ncnc(N2CC(O)CC2CN(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N6O3/c1-13-11-10(18(20)21)12(15-7-14-11)17-6-9(19)4-8(17)5-16(2)3/h7-9,19H,4-6H2,1-3H3,(H,13,14,15)
InChIKeySYAJJXXWXJGBLQ-UHFFFAOYSA-N
XLogP-0.07
TPSA107.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N-methyl-5-nitropyrimidin-4-amine
CID 80823234
1-[1-(6-hydrazinyl-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 80919325
5-[(dimethylamino)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-ol
CID 66053376
6-(3-ethylmorpholin-4-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 80789029
1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 115509863
N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23486885
1-[5-chloro-2-(methylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 80856110
5-[(dimethylamino)methyl]-1-[5-fluoro-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 80856272
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-5-nitropyrimidin-4-amine
CID 38739450
1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 106891941
[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol
CID 112726492
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046

Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol (CID 80831961) is 5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol is CNc1ncnc(N2CC(O)CC2CN(C)C)c1[N+](=O)[O-].
What is the InChIKey of 5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is SYAJJXXWXJGBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-13-11-10(18(20)21)12(15-7-14-11)17-6-9(19)4-8(17)5-16(2)3/h7-9,19H,4-6H2,1-3H3,(H,13,14,15).
What are the key properties of 5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol?
5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 296.33 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 80831961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).