6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine

C12H15N5O3 — CID 112726541

IUPAC6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NC(C)c2ccc(C)o2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O3/c1-7-4-5-9(20-7)8(2)16-12-10(17(18)19)11(13-3)14-6-15-12/h4-6,8H,1-3H3,(H2,13,14,15,16)
InChIKeyCEHJVSPNDKUQOF-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.50
Rot. Bonds5

About 6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine

6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 112726541) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
PubChem CID112726541
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NC(C)c2ccc(C)o2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O3/c1-7-4-5-9(20-7)8(2)16-12-10(17(18)19)11(13-3)14-6-15-12/h4-6,8H,1-3H3,(H2,13,14,15,16)
InChIKeyCEHJVSPNDKUQOF-UHFFFAOYSA-N
XLogP2.50
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.50
H-Bond Donors ≤ 52
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-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 62477045
6-N-methyl-2-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 80800953
5-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyridin-2-amine
CID 83268567
1-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyrazol-3-amine
CID 103079768
3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 104507839
5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 61227487
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 102605008
N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine
CID 62543911
N-[(1R)-1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 30994278
6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
CID 80811228
6-N-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine
CID 104854465
6-methoxy-5-methyl-N-[1-(5-methylfuran-2-yl)ethyl]pyrimidin-4-amine
CID 66327670

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine (CID 112726541) is 6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine is CNc1ncnc(NC(C)c2ccc(C)o2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is CEHJVSPNDKUQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-7-4-5-9(20-7)8(2)16-12-10(17(18)19)11(13-3)14-6-15-12/h4-6,8H,1-3H3,(H2,13,14,15,16).
What are the key properties of 6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine?
6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 277.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 112726541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).