N-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide

C16H23N5O3 — CID 177376292

IUPACN-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide
SMILESCOC1C=C(CNCCNC(C)=O)NC(Nc2cccc(O)c2)=N1
InChIInChI=1S/C16H23N5O3/c1-11(22)18-7-6-17-10-13-9-15(24-2)21-16(20-13)19-12-4-3-5-14(23)8-12/h3-5,8-9,15,17,23H,6-7,10H2,1-2H3,(H,18,22)(H2,19,20,21)
InChIKeyZBNBLHQDOAMPFE-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.35
Rot. Bonds7

About N-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide

N-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide (PubChem CID 177376292) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide
PubChem CID177376292
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC NameN-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide
SMILESCOC1C=C(CNCCNC(C)=O)NC(Nc2cccc(O)c2)=N1
InChIInChI=1S/C16H23N5O3/c1-11(22)18-7-6-17-10-13-9-15(24-2)21-16(20-13)19-12-4-3-5-14(23)8-12/h3-5,8-9,15,17,23H,6-7,10H2,1-2H3,(H,18,22)(H2,19,20,21)
InChIKeyZBNBLHQDOAMPFE-UHFFFAOYSA-N
XLogP0.35
TPSA107.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one
CID 135445398
1-(3-Hydroxyphenyl)-3-octadecylurea
CID 306652
2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one
CID 169101442
1-(3-Hydroxyphenyl)-3-propylurea
CID 28787674
N-[2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]ethyl]acetamide
CID 177376293
tert-butyl 2-[[2-(3-hydroxyanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]acetate
CID 177376294
2-(3-hydroxyanilino)-4-[(3-methylbutylamino)methyl]-1H-pyrimidin-6-one
CID 177376295
4-(anilinomethyl)-2-(3-hydroxyanilino)-1H-pyrimidin-6-one
CID 177376296
4-[(cyclohexylamino)methyl]-2-(3-hydroxyanilino)-1H-pyrimidin-6-one
CID 177376297
2-(3-hydroxyanilino)-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-1H-pyrimidin-6-one
CID 177376298
2-(3-hydroxyanilino)-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one
CID 177376299
N-(3-Hydroxyphenyl)-N'-prop-2-en-1-ylurea
CID 312478

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide (CID 177376292) is N-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide is COC1C=C(CNCCNC(C)=O)NC(Nc2cccc(O)c2)=N1.
What is the InChIKey of N-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide?
The InChIKey is ZBNBLHQDOAMPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-11(22)18-7-6-17-10-13-9-15(24-2)21-16(20-13)19-12-4-3-5-14(23)8-12/h3-5,8-9,15,17,23H,6-7,10H2,1-2H3,(H,18,22)(H2,19,20,21).
What are the key properties of N-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide?
N-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide has a molecular weight of 333.39 g/mol, XLogP of 0.35, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(3-hydroxyanilino)-4-methoxy-1,4-dihydropyrimidin-6-yl]methylamino]ethyl]acetamide is sourced from PubChem (CID 177376292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).