(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone

C18H29N5O2 — CID 70760523

IUPAC(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)N1CC(C)(C)C(C)(O)C1
InChIInChI=1S/C18H29N5O2/c1-13-14(15(24)23-11-17(2,3)18(4,25)12-23)10-19-16(20-13)22-8-6-21(5)7-9-22/h10,25H,6-9,11-12H2,1-5H3
InChIKeyGRPJYFCVWXDXNF-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.77
Rot. Bonds2

About (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone

(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 70760523) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
PubChem CID70760523
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCN(C)CC2)ncc1C(=O)N1CC(C)(C)C(C)(O)C1
InChIInChI=1S/C18H29N5O2/c1-13-14(15(24)23-11-17(2,3)18(4,25)12-23)10-19-16(20-13)22-8-6-21(5)7-9-22/h10,25H,6-9,11-12H2,1-5H3
InChIKeyGRPJYFCVWXDXNF-UHFFFAOYSA-N
XLogP0.77
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (CID 70760523) is (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is Cc1nc(N2CCN(C)CC2)ncc1C(=O)N1CC(C)(C)C(C)(O)C1.
What is the InChIKey of (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is GRPJYFCVWXDXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-13-14(15(24)23-11-17(2,3)18(4,25)12-23)10-19-16(20-13)22-8-6-21(5)7-9-22/h10,25H,6-9,11-12H2,1-5H3.
What are the key properties of (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone has a molecular weight of 347.46 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 70760523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).