6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine

C13H22N4O3 — CID 102914130

IUPAC6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
SMILESCOc1ncnc(NCC(C(C)C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-8(2)10(9(3)4)6-14-12-11(17(18)19)13(20-5)16-7-15-12/h7-10H,6H2,1-5H3,(H,14,15,16)
InChIKeyAWBBGQQGCKVHNJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.73
Rot. Bonds7

About 6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine

6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine (PubChem CID 102914130) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
PubChem CID102914130
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
SMILESCOc1ncnc(NCC(C(C)C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O3/c1-8(2)10(9(3)4)6-14-12-11(17(18)19)13(20-5)16-7-15-12/h7-10H,6H2,1-5H3,(H,14,15,16)
InChIKeyAWBBGQQGCKVHNJ-UHFFFAOYSA-N
XLogP2.73
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
6-hydrazinyl-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102908987
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107153150
N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106048476
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924
N-ethyl-6-(3-methylbutan-2-yloxy)-5-nitropyrimidin-4-amine
CID 80882486
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106185337
[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea
CID 4254994
N-(2-methoxyethyl)-6-(2-methylpropoxy)-5-nitropyrimidin-4-amine
CID 82454625
6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine
CID 114694645
2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine
CID 106303488

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine (CID 102914130) is 6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine is COc1ncnc(NCC(C(C)C)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine?
The InChIKey is AWBBGQQGCKVHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-8(2)10(9(3)4)6-14-12-11(17(18)19)13(20-5)16-7-15-12/h7-10H,6H2,1-5H3,(H,14,15,16).
What are the key properties of 6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine?
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine has a molecular weight of 282.34 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 102914130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).