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

C11H17ClN4O3 — CID 107154935

IUPAC1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H17ClN4O3/c1-11(2,3)4-7(17)5-13-10-8(16(18)19)9(12)14-6-15-10/h6-7,17H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyQCFPOUVIANSYCM-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.25
Rot. Bonds5

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

1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol (PubChem CID 107154935) has the molecular formula C11H17ClN4O3 and a molecular weight of 288.74 g/mol. Its IUPAC name is 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
PubChem CID107154935
Molecular FormulaC11H17ClN4O3
Molecular Weight288.74 g/mol
Exact Mass288.10
IUPAC Name1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H17ClN4O3/c1-11(2,3)4-7(17)5-13-10-8(16(18)19)9(12)14-6-15-10/h6-7,17H,4-5H2,1-3H3,(H,13,14,15)
InChIKeyQCFPOUVIANSYCM-UHFFFAOYSA-N
XLogP2.25
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.25
H-Bond Donors ≤ 52
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

(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107153150
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
CID 63959675
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
CID 66169975
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 114163835
6-chloro-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidin-4-amine
CID 114128802
6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 62994227
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol (CID 107154935) is 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol is CC(C)(C)CC(O)CNc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol?
The InChIKey is QCFPOUVIANSYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O3/c1-11(2,3)4-7(17)5-13-10-8(16(18)19)9(12)14-6-15-10/h6-7,17H,4-5H2,1-3H3,(H,13,14,15).
What are the key properties of 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol?
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol has a molecular weight of 288.74 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 107154935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).