6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine

C22H23N5O2 — CID 118753249

IUPAC6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CC(C)c1cc(-c2cc[n+]([O-])cc2)ccc1OC
InChIInChI=1S/C22H23N5O2/c1-4-19-17(21(23)26-22(24)25-19)7-5-14(2)18-13-16(6-8-20(18)29-3)15-9-11-27(28)12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,25,26)
InChIKeyMGCUGQVBCWHPAL-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.67
Rot. Bonds4

About 6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine

6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 118753249) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
PubChem CID118753249
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#CC(C)c1cc(-c2cc[n+]([O-])cc2)ccc1OC
InChIInChI=1S/C22H23N5O2/c1-4-19-17(21(23)26-22(24)25-19)7-5-14(2)18-13-16(6-8-20(18)29-3)15-9-11-27(28)12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,25,26)
InChIKeyMGCUGQVBCWHPAL-UHFFFAOYSA-N
XLogP2.67
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine (CID 118753249) is 6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1C#CC(C)c1cc(-c2cc[n+]([O-])cc2)ccc1OC.
What is the InChIKey of 6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is MGCUGQVBCWHPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-4-19-17(21(23)26-22(24)25-19)7-5-14(2)18-13-16(6-8-20(18)29-3)15-9-11-27(28)12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,25,26).
What are the key properties of 6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine?
6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 389.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118753249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).