2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine

C12H20N6O4 — CID 40517568

IUPAC2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(NC[C@H]2CCCO2)n1
InChIInChI=1S/C12H20N6O4/c1-21-6-4-14-12-16-10(13)9(18(19)20)11(17-12)15-7-8-3-2-5-22-8/h8H,2-7H2,1H3,(H4,13,14,15,16,17)/t8-/m1/s1
InChIKeyTWYAHTGWNWEVSV-MRVPVSSYSA-N
MW312.33 g/mol
LogP0.62
Rot. Bonds8

About 2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine

2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine (PubChem CID 40517568) has the molecular formula C12H20N6O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
PubChem CID40517568
Molecular FormulaC12H20N6O4
Molecular Weight312.33 g/mol
Exact Mass312.15
IUPAC Name2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(NC[C@H]2CCCO2)n1
InChIInChI=1S/C12H20N6O4/c1-21-6-4-14-12-16-10(13)9(18(19)20)11(17-12)15-7-8-3-2-5-22-8/h8H,2-7H2,1H3,(H4,13,14,15,16,17)/t8-/m1/s1
InChIKeyTWYAHTGWNWEVSV-MRVPVSSYSA-N
XLogP0.62
TPSA137.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40602805
4-N-cyclohexyl-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40504069
2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7463061
2-N-(3-methylphenyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3820235
4-N-(2-methoxyphenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7509656
5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 7498947
2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 41035169
4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7509536
2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 7559911
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 124762641
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 40504136
2-(2,6-dimethylmorpholin-4-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 4235932

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine (CID 40517568) is 2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine is COCCNc1nc(N)c([N+](=O)[O-])c(NC[C@H]2CCCO2)n1.
What is the InChIKey of 2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The InChIKey is TWYAHTGWNWEVSV-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H20N6O4/c1-21-6-4-14-12-16-10(13)9(18(19)20)11(17-12)15-7-8-3-2-5-22-8/h8H,2-7H2,1H3,(H4,13,14,15,16,17)/t8-/m1/s1.
What are the key properties of 2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine has a molecular weight of 312.33 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 40517568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).