5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine

C14H18N6O4 — CID 177380622

IUPAC5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
SMILESCOc1ccc(C(C[N+](=O)[O-])c2c(N)nc(N)nc2N)cc1OC
InChIInChI=1S/C14H18N6O4/c1-23-9-4-3-7(5-10(9)24-2)8(6-20(21)22)11-12(15)18-14(17)19-13(11)16/h3-5,8H,6H2,1-2H3,(H6,15,16,17,18,19)
InChIKeyGGZXPRGUAFKRJB-UHFFFAOYSA-N
MW334.34 g/mol
LogP0.65
Rot. Bonds6

About 5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine

5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine (PubChem CID 177380622) has the molecular formula C14H18N6O4 and a molecular weight of 334.34 g/mol. Its IUPAC name is 5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
PubChem CID177380622
Molecular FormulaC14H18N6O4
Molecular Weight334.34 g/mol
Exact Mass334.14
IUPAC Name5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
SMILESCOc1ccc(C(C[N+](=O)[O-])c2c(N)nc(N)nc2N)cc1OC
InChIInChI=1S/C14H18N6O4/c1-23-9-4-3-7(5-10(9)24-2)8(6-20(21)22)11-12(15)18-14(17)19-13(11)16/h3-5,8H,6H2,1-2H3,(H6,15,16,17,18,19)
InChIKeyGGZXPRGUAFKRJB-UHFFFAOYSA-N
XLogP0.65
TPSA165.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 155127183
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
methyl 4-[[4-[2-nitro-1-(2,4,6-triaminopyrimidin-5-yl)ethyl]phenyl]sulfanylmethyl]benzoate
CID 155127197
3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 3478948
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one
CID 71544646
3-[(1S)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-phenylindolizine
CID 2327389
[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
CID 57260971
2,4-diamino-5-[1-(4-chlorophenyl)-2-nitroethyl]-1H-pyrimidin-6-one
CID 135489101
2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
CID 70050014

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine (CID 177380622) is 5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine is COc1ccc(C(C[N+](=O)[O-])c2c(N)nc(N)nc2N)cc1OC.
What is the InChIKey of 5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
The InChIKey is GGZXPRGUAFKRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O4/c1-23-9-4-3-7(5-10(9)24-2)8(6-20(21)22)11-12(15)18-14(17)19-13(11)16/h3-5,8H,6H2,1-2H3,(H6,15,16,17,18,19).
What are the key properties of 5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine?
5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine has a molecular weight of 334.34 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 177380622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).