2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol

C14H18N6O3 — CID 23493223

IUPAC2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCCN(CCO)c1ncnc(Nc2ccc(C)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N6O3/c1-3-19(6-7-21)14-12(20(22)23)13(16-9-17-14)18-11-5-4-10(2)8-15-11/h4-5,8-9,21H,3,6-7H2,1-2H3,(H,15,16,17,18)
InChIKeyOAQVNFVIHOCNTM-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.65
Rot. Bonds7

About 2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol

2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol (PubChem CID 23493223) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol
PubChem CID23493223
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol
SMILESCCN(CCO)c1ncnc(Nc2ccc(C)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N6O3/c1-3-19(6-7-21)14-12(20(22)23)13(16-9-17-14)18-11-5-4-10(2)8-15-11/h4-5,8-9,21H,3,6-7H2,1-2H3,(H,15,16,17,18)
InChIKeyOAQVNFVIHOCNTM-UHFFFAOYSA-N
XLogP1.65
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol
CID 23481948
N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493220
2-[[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493137
2-[ethyl-[5-nitro-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]ethanol
CID 23484167
N,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23493125
6-hydrazinyl-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 22534751
2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493241
2-[ethyl-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]ethanol
CID 23493167
2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol
CID 23493128
2-[[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23479639
2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23492925
4-N,4-N-diethyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23488750

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol (CID 23493223) is 2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol is CCN(CCO)c1ncnc(Nc2ccc(C)cn2)c1[N+](=O)[O-].
What is the InChIKey of 2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol?
The InChIKey is OAQVNFVIHOCNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c1-3-19(6-7-21)14-12(20(22)23)13(16-9-17-14)18-11-5-4-10(2)8-15-11/h4-5,8-9,21H,3,6-7H2,1-2H3,(H,15,16,17,18).
What are the key properties of 2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol?
2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol has a molecular weight of 318.34 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 23493223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).