1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol

C12H20N4O4 — CID 107153150

IUPAC1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
SMILESCOc1ncnc(NCC(O)CC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-12(2,3)5-8(17)6-13-10-9(16(18)19)11(20-4)15-7-14-10/h7-8,17H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyISLQHSVPNOMMJN-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.60
Rot. Bonds6

About 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol

1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol (PubChem CID 107153150) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
PubChem CID107153150
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
SMILESCOc1ncnc(NCC(O)CC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-12(2,3)5-8(17)6-13-10-9(16(18)19)11(20-4)15-7-14-10/h7-8,17H,5-6H2,1-4H3,(H,13,14,15)
InChIKeyISLQHSVPNOMMJN-UHFFFAOYSA-N
XLogP1.60
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.60
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'}

Analyze 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol with MolForge

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Related Compounds

1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107154935
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106185337
tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
CID 104933036
[(6-methoxy-5-nitropyrimidin-4-yl)amino]urea
CID 4254994
1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol
CID 104917652
2-ethyl-2-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propane-1,3-diol
CID 107866016
N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106048476
6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine
CID 114694645
6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine
CID 107489618

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol (CID 107153150) is 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol is COc1ncnc(NCC(O)CC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol?
The InChIKey is ISLQHSVPNOMMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-12(2,3)5-8(17)6-13-10-9(16(18)19)11(20-4)15-7-14-10/h7-8,17H,5-6H2,1-4H3,(H,13,14,15).
What are the key properties of 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol?
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol has a molecular weight of 284.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 107153150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).