3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile

C14H14N8O3 — CID 23478927

IUPAC3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile
SMILESCc1cc(Nc2ncnc(N(CCC#N)CCC#N)c2[N+](=O)[O-])no1
InChIInChI=1S/C14H14N8O3/c1-10-8-11(20-25-10)19-13-12(22(23)24)14(18-9-17-13)21(6-2-4-15)7-3-5-16/h8-9H,2-3,6-7H2,1H3,(H,17,18,19,20)
InChIKeyBAZVFBNZXLURMO-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.06
Rot. Bonds8

About 3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile

3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile (PubChem CID 23478927) has the molecular formula C14H14N8O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile
PubChem CID23478927
Molecular FormulaC14H14N8O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile
SMILESCc1cc(Nc2ncnc(N(CCC#N)CCC#N)c2[N+](=O)[O-])no1
InChIInChI=1S/C14H14N8O3/c1-10-8-11(20-25-10)19-13-12(22(23)24)14(18-9-17-13)21(6-2-4-15)7-3-5-16/h8-9H,2-3,6-7H2,1H3,(H,17,18,19,20)
InChIKeyBAZVFBNZXLURMO-UHFFFAOYSA-N
XLogP2.06
TPSA157.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
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

4-N-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478948
3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 80905442
3-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23493552
4-N-ethyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478134
3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23493462
3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile
CID 23487893
N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23493538
2-[cyanomethyl-[6-(2,5-dimethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23485659
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23478869
6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478898
3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile
CID 80916272
6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23478973

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile (CID 23478927) is 3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile is Cc1cc(Nc2ncnc(N(CCC#N)CCC#N)c2[N+](=O)[O-])no1.
What is the InChIKey of 3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile?
The InChIKey is BAZVFBNZXLURMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N8O3/c1-10-8-11(20-25-10)19-13-12(22(23)24)14(18-9-17-13)21(6-2-4-15)7-3-5-16/h8-9H,2-3,6-7H2,1H3,(H,17,18,19,20).
What are the key properties of 3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile?
3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile has a molecular weight of 342.32 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 23478927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).