6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine

C13H17N5O3 — CID 80773773

IUPAC6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(C)Cc2ccc(C)o2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O3/c1-4-14-12-11(18(19)20)13(16-8-15-12)17(3)7-10-6-5-9(2)21-10/h5-6,8H,4,7H2,1-3H3,(H,14,15,16)
InChIKeySNHZUJUEMATGSQ-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.35
Rot. Bonds6

About 6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine

6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 80773773) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID80773773
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(C)Cc2ccc(C)o2)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O3/c1-4-14-12-11(18(19)20)13(16-8-15-12)17(3)7-10-6-5-9(2)21-10/h5-6,8H,4,7H2,1-3H3,(H,14,15,16)
InChIKeySNHZUJUEMATGSQ-UHFFFAOYSA-N
XLogP2.35
TPSA97.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.35
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

6-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80782363
6-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 62101850
6-N-ethyl-4-N-(furan-3-ylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80795691
6-N-ethyl-4-N-methyl-5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80782374
4-N-(furan-2-ylmethyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 112725379
4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80824410
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide
CID 106918572
3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide
CID 106918722
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861
4-N-butyl-4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23491775
4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23477932

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine (CID 80773773) is 6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(N(C)Cc2ccc(C)o2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is SNHZUJUEMATGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-4-14-12-11(18(19)20)13(16-8-15-12)17(3)7-10-6-5-9(2)21-10/h5-6,8H,4,7H2,1-3H3,(H,14,15,16).
What are the key properties of 6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine?
6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 291.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-methyl-4-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80773773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).