6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine

C11H15N5O3 — CID 114694645

IUPAC6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine
SMILESCOc1ncnc(NCC2=CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O3/c1-19-11-9(16(17)18)10(14-7-15-11)13-6-8-2-4-12-5-3-8/h2,7,12H,3-6H2,1H3,(H,13,14,15)
InChIKeyQCNGBPAPPFAKRO-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.73
Rot. Bonds5

About 6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine

6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine (PubChem CID 114694645) has the molecular formula C11H15N5O3 and a molecular weight of 265.27 g/mol. Its IUPAC name is 6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine
PubChem CID114694645
Molecular FormulaC11H15N5O3
Molecular Weight265.27 g/mol
Exact Mass265.12
IUPAC Name6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine
SMILESCOc1ncnc(NCC2=CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N5O3/c1-19-11-9(16(17)18)10(14-7-15-11)13-6-8-2-4-12-5-3-8/h2,7,12H,3-6H2,1H3,(H,13,14,15)
InChIKeyQCNGBPAPPFAKRO-UHFFFAOYSA-N
XLogP0.73
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine
CID 107489618
6-ethoxy-5-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine
CID 114694686
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107153150
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine
CID 106303488
6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine
CID 114701012
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924
[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea
CID 4254994
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106185337
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22526004
N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106048476

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine (CID 114694645) is 6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine is COc1ncnc(NCC2=CCNCC2)c1[N+](=O)[O-].
What is the InChIKey of 6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine?
The InChIKey is QCNGBPAPPFAKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3/c1-19-11-9(16(17)18)10(14-7-15-11)13-6-8-2-4-12-5-3-8/h2,7,12H,3-6H2,1H3,(H,13,14,15).
What are the key properties of 6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine?
6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine has a molecular weight of 265.27 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 114694645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).