(2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C22H26N4O — CID 46964909

IUPAC(2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1ccc2c3c([nH]c2c1C)CCN(C(=O)c1cnc(C(C)(C)C)nc1)C3
InChIInChI=1S/C22H26N4O/c1-13-6-7-16-17-12-26(9-8-18(17)25-19(16)14(13)2)20(27)15-10-23-21(24-11-15)22(3,4)5/h6-7,10-11,25H,8-9,12H2,1-5H3
InChIKeyVHKZYEMKDLFSSL-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.07
Rot. Bonds1

About (2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 46964909) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is (2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID46964909
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name(2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1ccc2c3c([nH]c2c1C)CCN(C(=O)c1cnc(C(C)(C)C)nc1)C3
InChIInChI=1S/C22H26N4O/c1-13-6-7-16-17-12-26(9-8-18(17)25-19(16)14(13)2)20(27)15-10-23-21(24-11-15)22(3,4)5/h6-7,10-11,25H,8-9,12H2,1-5H3
InChIKeyVHKZYEMKDLFSSL-UHFFFAOYSA-N
XLogP4.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 46964909) is (2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is Cc1ccc2c3c([nH]c2c1C)CCN(C(=O)c1cnc(C(C)(C)C)nc1)C3.
What is the InChIKey of (2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is VHKZYEMKDLFSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-13-6-7-16-17-12-26(9-8-18(17)25-19(16)14(13)2)20(27)15-10-23-21(24-11-15)22(3,4)5/h6-7,10-11,25H,8-9,12H2,1-5H3.
What are the key properties of (2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 362.48 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylpyrimidin-5-yl)-(6,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 46964909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).