(4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C24H29N5O — CID 122342214

IUPAC(4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc(-n2cccc2)n1
InChIInChI=1S/C24H29N5O/c1-18-25-21(27-11-5-6-12-27)17-22(26-18)28-13-15-29(16-14-28)23(30)19-7-9-20(10-8-19)24(2,3)4/h5-12,17H,13-16H2,1-4H3
InChIKeyABMBTYKHLNUTKK-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.84
Rot. Bonds3

About (4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

(4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122342214) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122342214
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name(4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc(-n2cccc2)n1
InChIInChI=1S/C24H29N5O/c1-18-25-21(27-11-5-6-12-27)17-22(26-18)28-13-15-29(16-14-28)23(30)19-7-9-20(10-8-19)24(2,3)4/h5-12,17H,13-16H2,1-4H3
InChIKeyABMBTYKHLNUTKK-UHFFFAOYSA-N
XLogP3.84
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342217
indolizin-2-yl-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342479
2-methyl-1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122342201
[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 122332363
[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108736867
(2-methylimidazo[1,2-a]pyridin-3-yl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342399
1-[4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 122340897
(4-chlorophenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699121
(4-chlorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46267909
(4-bromophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748441
(4-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748400
(4-tert-butylphenyl)-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 4079517

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122342214) is (4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc(-n2cccc2)n1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is ABMBTYKHLNUTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-18-25-21(27-11-5-6-12-27)17-22(26-18)28-13-15-29(16-14-28)23(30)19-7-9-20(10-8-19)24(2,3)4/h5-12,17H,13-16H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
(4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 403.53 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122342214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).