N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide

C8H14N6O4S — CID 106332353

IUPACN-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C8H14N6O4S/c1-19(17,18)13-4-2-3-10-8-6(14(15)16)7(9)11-5-12-8/h5,13H,2-4H2,1H3,(H3,9,10,11,12)
InChIKeyDLNXDDNMQWUVLZ-UHFFFAOYSA-N
MW290.31 g/mol
LogP-0.68
Rot. Bonds7

About N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide

N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide (PubChem CID 106332353) has the molecular formula C8H14N6O4S and a molecular weight of 290.31 g/mol. Its IUPAC name is N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide
PubChem CID106332353
Molecular FormulaC8H14N6O4S
Molecular Weight290.31 g/mol
Exact Mass290.08
IUPAC NameN-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C8H14N6O4S/c1-19(17,18)13-4-2-3-10-8-6(14(15)16)7(9)11-5-12-8/h5,13H,2-4H2,1H3,(H3,9,10,11,12)
InChIKeyDLNXDDNMQWUVLZ-UHFFFAOYSA-N
XLogP-0.68
TPSA153.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787351
N-[3-[(4-cyano-3-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 103764562
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 2960398
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
CID 83117408
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide
CID 80849403

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide (CID 106332353) is N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide?
The InChIKey is DLNXDDNMQWUVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O4S/c1-19(17,18)13-4-2-3-10-8-6(14(15)16)7(9)11-5-12-8/h5,13H,2-4H2,1H3,(H3,9,10,11,12).
What are the key properties of N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide?
N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide has a molecular weight of 290.31 g/mol, XLogP of -0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 106332353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).