2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol

C16H29N5O3 — CID 23492925

IUPAC2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1ncnc(N(CC(C)C)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C16H29N5O3/c1-6-19(7-8-22)15-14(21(23)24)16(18-11-17-15)20(9-12(2)3)10-13(4)5/h11-13,22H,6-10H2,1-5H3
InChIKeyNIIVPGYLEOBMDC-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.32
Rot. Bonds10

About 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol

2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol (PubChem CID 23492925) has the molecular formula C16H29N5O3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
PubChem CID23492925
Molecular FormulaC16H29N5O3
Molecular Weight339.44 g/mol
Exact Mass339.23
IUPAC Name2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol
SMILESCCN(CCO)c1ncnc(N(CC(C)C)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C16H29N5O3/c1-6-19(7-8-22)15-14(21(23)24)16(18-11-17-15)20(9-12(2)3)10-13(4)5/h11-13,22H,6-10H2,1-5H3
InChIKeyNIIVPGYLEOBMDC-UHFFFAOYSA-N
XLogP2.32
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
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

6-N-butyl-6-N-methyl-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23491699
6-N,6-N-bis(2-methoxyethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23492928
2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol
CID 23493128
2-[[6-(3,5-dimethylpyrazol-1-yl)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493265
2-[(6-chloro-5-nitropyrimidin-4-yl)-(2-hydroxyethyl)amino]ethanol
CID 13157472
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-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol
CID 23481948
6-hydrazinyl-N,N-bis(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 23493001
N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493220
2-[[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493217
2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol
CID 23493223

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The IUPAC name of 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol (CID 23492925) is 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol.
What is the SMILES notation for 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The canonical SMILES for 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol is CCN(CCO)c1ncnc(N(CC(C)C)CC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
The InChIKey is NIIVPGYLEOBMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O3/c1-6-19(7-8-22)15-14(21(23)24)16(18-11-17-15)20(9-12(2)3)10-13(4)5/h11-13,22H,6-10H2,1-5H3.
What are the key properties of 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol?
2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol has a molecular weight of 339.44 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]-ethylamino]ethanol is sourced from PubChem (CID 23492925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).