6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine

C12H17N5O3 — CID 107489618

IUPAC6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine
SMILESCOc1ncnc(NCCC2=CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N5O3/c1-20-12-10(17(18)19)11(15-8-16-12)14-7-4-9-2-5-13-6-3-9/h2,8,13H,3-7H2,1H3,(H,14,15,16)
InChIKeyLPRFNFZYAXTROR-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.12
Rot. Bonds6

About 6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine

6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine (PubChem CID 107489618) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine
PubChem CID107489618
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine
SMILESCOc1ncnc(NCCC2=CCNCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N5O3/c1-20-12-10(17(18)19)11(15-8-16-12)14-7-4-9-2-5-13-6-3-9/h2,8,13H,3-7H2,1H3,(H,14,15,16)
InChIKeyLPRFNFZYAXTROR-UHFFFAOYSA-N
XLogP1.12
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.12
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-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine
CID 114694645
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22526004
N-[2-(cyclohexen-1-yl)ethyl]-5-nitro-6-propan-2-yloxypyrimidin-4-amine
CID 22525953
3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile
CID 107488895
N-[2-(cyclohexen-1-yl)ethyl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479180
N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106048476
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130
5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine
CID 107488721
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107153150
tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
CID 104933036
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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine (CID 107489618) is 6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine is COc1ncnc(NCCC2=CCNCC2)c1[N+](=O)[O-].
What is the InChIKey of 6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine?
The InChIKey is LPRFNFZYAXTROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-20-12-10(17(18)19)11(15-8-16-12)14-7-4-9-2-5-13-6-3-9/h2,8,13H,3-7H2,1H3,(H,14,15,16).
What are the key properties of 6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine?
6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine has a molecular weight of 279.30 g/mol, XLogP of 1.12, 6 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-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 107489618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).