3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol

C24H25N3O — CID 118369308

IUPAC3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol
SMILESC=C(O)C(CCC)c1c(C)nc2c3ccccc3nn2c1-c1ccc(C)cc1
InChIInChI=1S/C24H25N3O/c1-5-8-19(17(4)28)22-16(3)25-24-20-9-6-7-10-21(20)26-27(24)23(22)18-13-11-15(2)12-14-18/h6-7,9-14,19,28H,4-5,8H2,1-3H3
InChIKeyNINMGKYSKWBVRD-UHFFFAOYSA-N
MW371.48 g/mol
LogP6.12
Rot. Bonds5

About 3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol

3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol (PubChem CID 118369308) has the molecular formula C24H25N3O and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol.

Molecular Properties

Compound Name3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol
PubChem CID118369308
Molecular FormulaC24H25N3O
Molecular Weight371.48 g/mol
Exact Mass371.20
IUPAC Name3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol
SMILESC=C(O)C(CCC)c1c(C)nc2c3ccccc3nn2c1-c1ccc(C)cc1
InChIInChI=1S/C24H25N3O/c1-5-8-19(17(4)28)22-16(3)25-24-20-9-6-7-10-21(20)26-27(24)23(22)18-13-11-15(2)12-14-18/h6-7,9-14,19,28H,4-5,8H2,1-3H3
InChIKeyNINMGKYSKWBVRD-UHFFFAOYSA-N
XLogP6.12
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol?
The IUPAC name of 3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol (CID 118369308) is 3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol.
What is the SMILES notation for 3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol?
The canonical SMILES for 3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol is C=C(O)C(CCC)c1c(C)nc2c3ccccc3nn2c1-c1ccc(C)cc1.
What is the InChIKey of 3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol?
The InChIKey is NINMGKYSKWBVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O/c1-5-8-19(17(4)28)22-16(3)25-24-20-9-6-7-10-21(20)26-27(24)23(22)18-13-11-15(2)12-14-18/h6-7,9-14,19,28H,4-5,8H2,1-3H3.
What are the key properties of 3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol?
3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol has a molecular weight of 371.48 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(4-methylphenyl)pyrimido[1,2-b]indazol-3-yl]hex-1-en-2-ol is sourced from PubChem (CID 118369308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).