[(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone

C18H29N5O — CID 96528565

IUPAC[(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2CCCN2c2ccnc(C(C)(C)C)n2)CC1
InChIInChI=1S/C18H29N5O/c1-18(2,3)17-19-8-7-15(20-17)23-9-5-6-14(23)16(24)22-12-10-21(4)11-13-22/h7-8,14H,5-6,9-13H2,1-4H3/t14-/m1/s1
InChIKeyIOTXRYNGLJBZEZ-CQSZACIVSA-N
MW331.46 g/mol
LogP1.52
Rot. Bonds2

About [(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone

[(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 96528565) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is [(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID96528565
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name[(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2CCCN2c2ccnc(C(C)(C)C)n2)CC1
InChIInChI=1S/C18H29N5O/c1-18(2,3)17-19-8-7-15(20-17)23-9-5-6-14(23)16(24)22-12-10-21(4)11-13-22/h7-8,14H,5-6,9-13H2,1-4H3/t14-/m1/s1
InChIKeyIOTXRYNGLJBZEZ-CQSZACIVSA-N
XLogP1.52
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 96528565) is [(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@H]2CCCN2c2ccnc(C(C)(C)C)n2)CC1.
What is the InChIKey of [(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is IOTXRYNGLJBZEZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H29N5O/c1-18(2,3)17-19-8-7-15(20-17)23-9-5-6-14(23)16(24)22-12-10-21(4)11-13-22/h7-8,14H,5-6,9-13H2,1-4H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 331.46 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 96528565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).