5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne

C20H22ClN5O5 — CID 158672515

IUPAC5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne
SMILESCCc1ncnc(NCCOc2ccn(-c3ccc(C)cc3)n2)c1Cl.OOC#COO
InChIInChI=1S/C18H20ClN5O.C2H2O4/c1-3-15-17(19)18(22-12-21-15)20-9-11-25-16-8-10-24(23-16)14-6-4-13(2)5-7-14;3-5-1-2-6-4/h4-8,10,12H,3,9,11H2,1-2H3,(H,20,21,22);3-4H
InChIKeyIECVAEAIPOIXKR-UHFFFAOYSA-N
MW447.88 g/mol
LogP3.56
Rot. Bonds7

About 5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne

5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne (PubChem CID 158672515) has the molecular formula C20H22ClN5O5 and a molecular weight of 447.88 g/mol. Its IUPAC name is 5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne.

Molecular Properties

Compound Name5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne
PubChem CID158672515
Molecular FormulaC20H22ClN5O5
Molecular Weight447.88 g/mol
Exact Mass447.13
IUPAC Name5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne
SMILESCCc1ncnc(NCCOc2ccn(-c3ccc(C)cc3)n2)c1Cl.OOC#COO
InChIInChI=1S/C18H20ClN5O.C2H2O4/c1-3-15-17(19)18(22-12-21-15)20-9-11-25-16-8-10-24(23-16)14-6-4-13(2)5-7-14;3-5-1-2-6-4/h4-8,10,12H,3,9,11H2,1-2H3,(H,20,21,22);3-4H
InChIKeyIECVAEAIPOIXKR-UHFFFAOYSA-N
XLogP3.56
TPSA123.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-5-methyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine
CID 155086832
5-chloro-N-[2-[1-(4-chlorophenyl)pyrazol-3-yl]oxyethyl]-6-(3-methylpentyl)pyrimidin-4-amine
CID 134535844
1-(4-methylphenyl)-3-propoxypyrazole
CID 145188885
5-chloro-N-[2-[5-(2,4-dichlorophenyl)-1-methylpyrazol-3-yl]oxyethyl]-6-ethylpyrimidin-4-amine
CID 155176710
N'-(5-chloro-6-ethylpyrimidin-4-yl)-N-ethylethane-1,2-diamine
CID 117063434
N-[2-(4-benzyl-2-methylphenoxy)ethyl]-5-chloro-6-ethylpyrimidin-4-amine
CID 67895073
5-chloro-N-[2-[4-(3-chloro-5-methylphenoxy)phenyl]ethyl]-6-ethylpyrimidin-4-amine
CID 118344893
5-chloro-6-methyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]pyrimidin-4-amine
CID 15588039
3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 130222893
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride
CID 162332013
5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine
CID 19892110
5-chloro-6-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]pyrimidin-4-amine
CID 15588038

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne?
The IUPAC name of 5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne (CID 158672515) is 5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne.
What is the SMILES notation for 5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne?
The canonical SMILES for 5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne is CCc1ncnc(NCCOc2ccn(-c3ccc(C)cc3)n2)c1Cl.OOC#COO.
What is the InChIKey of 5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne?
The InChIKey is IECVAEAIPOIXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O.C2H2O4/c1-3-15-17(19)18(22-12-21-15)20-9-11-25-16-8-10-24(23-16)14-6-4-13(2)5-7-14;3-5-1-2-6-4/h4-8,10,12H,3,9,11H2,1-2H3,(H,20,21,22);3-4H.
What are the key properties of 5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne?
5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne has a molecular weight of 447.88 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-N-[2-[1-(4-methylphenyl)pyrazol-3-yl]oxyethyl]pyrimidin-4-amine;1,2-dihydroperoxyethyne is sourced from PubChem (CID 158672515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).