3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile

C13H15N7O2 — CID 23487893

IUPAC3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile
SMILESC=CCNc1ncnc(N(CCC#N)CCC#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N7O2/c1-2-7-16-12-11(20(21)22)13(18-10-17-12)19(8-3-5-14)9-4-6-15/h2,10H,1,3-4,7-9H2,(H,16,17,18)
InChIKeyHBVANKGBJMPPEG-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.62
Rot. Bonds9

About 3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile

3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile (PubChem CID 23487893) has the molecular formula C13H15N7O2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile
PubChem CID23487893
Molecular FormulaC13H15N7O2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile
SMILESC=CCNc1ncnc(N(CCC#N)CCC#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N7O2/c1-2-7-16-12-11(20(21)22)13(18-10-17-12)19(8-3-5-14)9-4-6-15/h2,10H,1,3-4,7-9H2,(H,16,17,18)
InChIKeyHBVANKGBJMPPEG-UHFFFAOYSA-N
XLogP1.62
TPSA131.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 80905442
3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23493462
3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23478927
3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80787488
3-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 23493552
N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23493538
4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23477932
6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23486666
3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile
CID 80916272
3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23493458
3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80810825
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile (CID 23487893) is 3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile is C=CCNc1ncnc(N(CCC#N)CCC#N)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile?
The InChIKey is HBVANKGBJMPPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O2/c1-2-7-16-12-11(20(21)22)13(18-10-17-12)19(8-3-5-14)9-4-6-15/h2,10H,1,3-4,7-9H2,(H,16,17,18).
What are the key properties of 3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile?
3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile has a molecular weight of 301.31 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 23487893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).