1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol

C10H16ClN5O3 — CID 106149430

IUPAC1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol
SMILESCN(C)CC(C)(O)CNc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H16ClN5O3/c1-10(17,6-15(2)3)5-13-8-7(16(18)19)4-12-9(11)14-8/h4,17H,5-6H2,1-3H3,(H,12,13,14)
InChIKeyHRYOCHGRUOLSKD-UHFFFAOYSA-N
MW289.72 g/mol
LogP0.76
Rot. Bonds6

About 1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol

1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol (PubChem CID 106149430) has the molecular formula C10H16ClN5O3 and a molecular weight of 289.72 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol
PubChem CID106149430
Molecular FormulaC10H16ClN5O3
Molecular Weight289.72 g/mol
Exact Mass289.09
IUPAC Name1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol
SMILESCN(C)CC(C)(O)CNc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H16ClN5O3/c1-10(17,6-15(2)3)5-13-8-7(16(18)19)4-12-9(11)14-8/h4,17H,5-6H2,1-3H3,(H,12,13,14)
InChIKeyHRYOCHGRUOLSKD-UHFFFAOYSA-N
XLogP0.76
TPSA104.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 50.76
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'}

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Related Compounds

3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
1-(dimethylamino)-2-methyl-3-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]propan-2-ol
CID 106150176
1-(dimethylamino)-2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-2-ol
CID 114149789
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
1-(dimethylamino)-2-methyl-3-(5-methyl-2-nitroanilino)propan-2-ol
CID 103837715
2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 114043204
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 101423547
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol
CID 106311255

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol?
The IUPAC name of 1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol (CID 106149430) is 1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol?
The canonical SMILES for 1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol is CN(C)CC(C)(O)CNc1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol?
The InChIKey is HRYOCHGRUOLSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN5O3/c1-10(17,6-15(2)3)5-13-8-7(16(18)19)4-12-9(11)14-8/h4,17H,5-6H2,1-3H3,(H,12,13,14).
What are the key properties of 1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol?
1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol has a molecular weight of 289.72 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol is sourced from PubChem (CID 106149430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).