4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine

C13H23N5O3 — CID 82942896

IUPAC4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(N(CCOC)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O3/c1-5-6-14-12-11(18(19)20)13(16-9-15-12)17(10(2)3)7-8-21-4/h9-10H,5-8H2,1-4H3,(H,14,15,16)
InChIKeyGKERNMFYPFSLAQ-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.07
Rot. Bonds9

About 4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine

4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine (PubChem CID 82942896) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
PubChem CID82942896
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(N(CCOC)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O3/c1-5-6-14-12-11(18(19)20)13(16-9-15-12)17(10(2)3)7-8-21-4/h9-10H,5-8H2,1-4H3,(H,14,15,16)
InChIKeyGKERNMFYPFSLAQ-UHFFFAOYSA-N
XLogP2.07
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80787488
4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 82952827
6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine
CID 80776075
4-N-(3-methoxy-2-methylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80816301
4-N-[2-(2-methoxyethoxy)ethyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80793151
4-N-(1-methoxybutan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80837681
4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80835262
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 112667617
2-methyl-3-[methyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanenitrile
CID 80810448
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
6-N-methyl-4-N-(2-methylpropyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 80820646

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine (CID 82942896) is 4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(N(CCOC)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is GKERNMFYPFSLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-5-6-14-12-11(18(19)20)13(16-9-15-12)17(10(2)3)7-8-21-4/h9-10H,5-8H2,1-4H3,(H,14,15,16).
What are the key properties of 4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine?
4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 297.36 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxyethyl)-5-nitro-4-N-propan-2-yl-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 82942896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).