2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid

C20H18N6O3 — CID 70496564

IUPAC2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid
SMILESO=C(O)NCCc1cccc(Nc2ncnc(-c3ccnc(C#CCO)c3)n2)c1
InChIInChI=1S/C20H18N6O3/c27-10-2-5-16-12-15(7-9-21-16)18-23-13-24-19(26-18)25-17-4-1-3-14(11-17)6-8-22-20(28)29/h1,3-4,7,9,11-13,22,27H,6,8,10H2,(H,28,29)(H,23,24,25,26)
InChIKeyWKEWZLJPCUFFOS-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.83
Rot. Bonds6

About 2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid

2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid (PubChem CID 70496564) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid
PubChem CID70496564
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid
SMILESO=C(O)NCCc1cccc(Nc2ncnc(-c3ccnc(C#CCO)c3)n2)c1
InChIInChI=1S/C20H18N6O3/c27-10-2-5-16-12-15(7-9-21-16)18-23-13-24-19(26-18)25-17-4-1-3-14(11-17)6-8-22-20(28)29/h1,3-4,7,9,11-13,22,27H,6,8,10H2,(H,28,29)(H,23,24,25,26)
InChIKeyWKEWZLJPCUFFOS-UHFFFAOYSA-N
XLogP1.83
TPSA133.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid with MolForge

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Related Compounds

tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid
CID 68634963
[1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate
CID 67083555
4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile
CID 59475730
tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate
CID 59475772
tert-butyl 2-[3-[[4-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenoxy]acetate
CID 59475766
3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid
CID 59475826
2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid
CID 67365355
2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid
CID 59475831
N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide
CID 87372094
2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid
CID 59475777
2-anilino-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109313129
N-[2-(3-chlorophenyl)ethyl]-2-(3-methylanilino)pyrimidine-4-carboxamide
CID 109313131

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid?
The IUPAC name of 2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid (CID 70496564) is 2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid?
The canonical SMILES for 2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid is O=C(O)NCCc1cccc(Nc2ncnc(-c3ccnc(C#CCO)c3)n2)c1.
What is the InChIKey of 2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid?
The InChIKey is WKEWZLJPCUFFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c27-10-2-5-16-12-15(7-9-21-16)18-23-13-24-19(26-18)25-17-4-1-3-14(11-17)6-8-22-20(28)29/h1,3-4,7,9,11-13,22,27H,6,8,10H2,(H,28,29)(H,23,24,25,26).
What are the key properties of 2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid?
2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid has a molecular weight of 390.40 g/mol, XLogP of 1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid is sourced from PubChem (CID 70496564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).