2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile

C17H11N7O5 — CID 169398114

IUPAC2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H11N7O5/c18-8-11-15(21-17(20)22-16(11)19)10-3-1-2-4-13(10)29-14-6-5-9(23(25)26)7-12(14)24(27)28/h1-7H,(H4,19,20,21,22)
InChIKeyVWQQCGODZVWGAI-UHFFFAOYSA-N
MW393.32 g/mol
LogP2.79
Rot. Bonds5

About 2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile (PubChem CID 169398114) has the molecular formula C17H11N7O5 and a molecular weight of 393.32 g/mol. Its IUPAC name is 2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile
PubChem CID169398114
Molecular FormulaC17H11N7O5
Molecular Weight393.32 g/mol
Exact Mass393.08
IUPAC Name2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H11N7O5/c18-8-11-15(21-17(20)22-16(11)19)10-3-1-2-4-13(10)29-14-6-5-9(23(25)26)7-12(14)24(27)28/h1-7H,(H4,19,20,21,22)
InChIKeyVWQQCGODZVWGAI-UHFFFAOYSA-N
XLogP2.79
TPSA197.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397457
4-[2-(2,4-dinitrophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589223
2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398595
2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid
CID 169396969
2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile
CID 169398818
2,4-diamino-6-(2-pyridin-3-yloxyphenyl)pyrimidine-5-carbonitrile
CID 169397318
2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396938
2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396294
1-[2-[2-(2,4-dinitrophenyl)phenoxy]phenyl]-2,4-dinitrobenzene
CID 139793344
2,4-diamino-6-[2-(cyclopropylmethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396461
2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398586
2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396946

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile (CID 169398114) is 2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is VWQQCGODZVWGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7O5/c18-8-11-15(21-17(20)22-16(11)19)10-3-1-2-4-13(10)29-14-6-5-9(23(25)26)7-12(14)24(27)28/h1-7H,(H4,19,20,21,22).
What are the key properties of 2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 393.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).