3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol

C23H24N4O — CID 118369306

IUPAC3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol
SMILESC=C(O)C(CCC)c1c(C)nc2c3ccccc3nn2c1Nc1ccccc1
InChIInChI=1S/C23H24N4O/c1-4-10-18(16(3)28)21-15(2)24-22-19-13-8-9-14-20(19)26-27(22)23(21)25-17-11-6-5-7-12-17/h5-9,11-14,18,25,28H,3-4,10H2,1-2H3
InChIKeyNYUSZIBPVRDHME-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.89
Rot. Bonds6

About 3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol

3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol (PubChem CID 118369306) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol.

Molecular Properties

Compound Name3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol
PubChem CID118369306
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol
SMILESC=C(O)C(CCC)c1c(C)nc2c3ccccc3nn2c1Nc1ccccc1
InChIInChI=1S/C23H24N4O/c1-4-10-18(16(3)28)21-15(2)24-22-19-13-8-9-14-20(19)26-27(22)23(21)25-17-11-6-5-7-12-17/h5-9,11-14,18,25,28H,3-4,10H2,1-2H3
InChIKeyNYUSZIBPVRDHME-UHFFFAOYSA-N
XLogP5.89
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol?
The IUPAC name of 3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol (CID 118369306) is 3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol.
What is the SMILES notation for 3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol?
The canonical SMILES for 3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol is C=C(O)C(CCC)c1c(C)nc2c3ccccc3nn2c1Nc1ccccc1.
What is the InChIKey of 3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol?
The InChIKey is NYUSZIBPVRDHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O/c1-4-10-18(16(3)28)21-15(2)24-22-19-13-8-9-14-20(19)26-27(22)23(21)25-17-11-6-5-7-12-17/h5-9,11-14,18,25,28H,3-4,10H2,1-2H3.
What are the key properties of 3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol?
3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol has a molecular weight of 372.47 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-anilino-2-methylpyrimido[1,2-b]indazol-3-yl)hex-1-en-2-ol is sourced from PubChem (CID 118369306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).