2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine

C8H12N6O3 — CID 56762510

IUPAC2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NN2CCOCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C8H12N6O3/c9-7-6(14(15)16)5-10-8(11-7)12-13-1-3-17-4-2-13/h5H,1-4H2,(H3,9,10,11,12)
InChIKeyIJYQLAHDJWBDSS-UHFFFAOYSA-N
MW240.22 g/mol
LogP-0.37
Rot. Bonds3

About 2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine

2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine (PubChem CID 56762510) has the molecular formula C8H12N6O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine
PubChem CID56762510
Molecular FormulaC8H12N6O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Name2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NN2CCOCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C8H12N6O3/c9-7-6(14(15)16)5-10-8(11-7)12-13-1-3-17-4-2-13/h5H,1-4H2,(H3,9,10,11,12)
InChIKeyIJYQLAHDJWBDSS-UHFFFAOYSA-N
XLogP-0.37
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-0.37
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

3-N-morpholin-4-yl-4-nitrobenzene-1,3-diamine
CID 91325508
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-nitropyrimidine-2,4-diamine
CID 133286933
5-nitro-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 47204491
(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol
CID 97248819
2-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-5-nitropyrimidine-2,4-diamine
CID 133293077
N-(5-bromo-4-methylpyrimidin-2-yl)morpholin-4-amine
CID 131080680
trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol
CID 133495252
5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine
CID 133398475
4-(3,5-dinitro-2-pyridinyl)morpholine
CID 2847997
5-nitro-2-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine
CID 133486624
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911

Frequently Asked Questions

What is the IUPAC name of 2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine (CID 56762510) is 2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine is Nc1nc(NN2CCOCC2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine?
The InChIKey is IJYQLAHDJWBDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O3/c9-7-6(14(15)16)5-10-8(11-7)12-13-1-3-17-4-2-13/h5H,1-4H2,(H3,9,10,11,12).
What are the key properties of 2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine?
2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine has a molecular weight of 240.22 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-morpholin-4-yl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 56762510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).