1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol

C16H20N4O3 — CID 133274792

IUPAC1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol
SMILESCCc1cc(N(C)CC(C)O)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H20N4O3/c1-4-13-9-15(19(3)10-11(2)21)18-16(17-13)12-5-7-14(8-6-12)20(22)23/h5-9,11,21H,4,10H2,1-3H3
InChIKeyZEOKTRKEXWYJCX-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.43
Rot. Bonds6

About 1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol

1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol (PubChem CID 133274792) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol
PubChem CID133274792
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol
SMILESCCc1cc(N(C)CC(C)O)nc(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H20N4O3/c1-4-13-9-15(19(3)10-11(2)21)18-16(17-13)12-5-7-14(8-6-12)20(22)23/h5-9,11,21H,4,10H2,1-3H3
InChIKeyZEOKTRKEXWYJCX-UHFFFAOYSA-N
XLogP2.43
TPSA92.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.43
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

(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]propanoic acid
CID 122049460
(2S)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 71861501
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(4-fluorophenyl)ethanol
CID 60567668
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-N-prop-2-ynylacetamide
CID 133278074
6-ethyl-N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 133378132
(2R)-4-(diethylamino)-2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 100670022
1-[4-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 133285317
N-(cyclobutylmethyl)-6-ethyl-2-(4-nitrophenyl)pyrimidin-4-amine
CID 60567693
2-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1-(2-fluorophenyl)ethanol
CID 60567641
6-ethyl-N-methyl-2-(4-nitrophenyl)-N-(1-pyridazin-3-ylpiperidin-3-yl)pyrimidin-4-amine
CID 133281141
[5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol
CID 133385417
6-ethyl-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenyl)pyrimidin-4-amine
CID 51120770

Frequently Asked Questions

What is the IUPAC name of 1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol?
The IUPAC name of 1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol (CID 133274792) is 1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol.
What is the SMILES notation for 1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol?
The canonical SMILES for 1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol is CCc1cc(N(C)CC(C)O)nc(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol?
The InChIKey is ZEOKTRKEXWYJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-4-13-9-15(19(3)10-11(2)21)18-16(17-13)12-5-7-14(8-6-12)20(22)23/h5-9,11,21H,4,10H2,1-3H3.
What are the key properties of 1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol?
1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol has a molecular weight of 316.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]-methylamino]propan-2-ol is sourced from PubChem (CID 133274792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).