N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

C16H20N6O4 — CID 23493220

IUPACN-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCCN(CCO)c1ncnc(Nc2ccc(NC(C)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O4/c1-3-21(8-9-23)16-14(22(25)26)15(17-10-18-16)20-13-6-4-12(5-7-13)19-11(2)24/h4-7,10,23H,3,8-9H2,1-2H3,(H,19,24)(H,17,18,20)
InChIKeyGYCVCMSHAWOSET-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.91
Rot. Bonds8

About N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 23493220) has the molecular formula C16H20N6O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID23493220
Molecular FormulaC16H20N6O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC NameN-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
SMILESCCN(CCO)c1ncnc(Nc2ccc(NC(C)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N6O4/c1-3-21(8-9-23)16-14(22(25)26)15(17-10-18-16)20-13-6-4-12(5-7-13)19-11(2)24/h4-7,10,23H,3,8-9H2,1-2H3,(H,19,24)(H,17,18,20)
InChIKeyGYCVCMSHAWOSET-UHFFFAOYSA-N
XLogP1.91
TPSA133.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.91
H-Bond Donors ≤ 53
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,N-diethyl-4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23493125
N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493727
N-[4-[[6-(4-ethylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23482971
methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488741
2-[ethyl-[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]ethanol
CID 23493223
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-[4-[(6-ethoxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 22537242
N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 23488015
2-[[6-(cycloheptylamino)-5-nitropyrimidin-4-yl]-ethylamino]ethanol
CID 23493241
2-[ethyl-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]ethanol
CID 23493128

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide (CID 23493220) is N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is CCN(CCO)c1ncnc(Nc2ccc(NC(C)=O)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is GYCVCMSHAWOSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4/c1-3-21(8-9-23)16-14(22(25)26)15(17-10-18-16)20-13-6-4-12(5-7-13)19-11(2)24/h4-7,10,23H,3,8-9H2,1-2H3,(H,19,24)(H,17,18,20).
What are the key properties of N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 360.37 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 23493220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).