1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

C20H25N5O3 — CID 21070357

IUPAC1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCOc1ccc(C)cc1C(=O)c1cnc(NC2CCN(C(C)=O)CC2)nc1N
InChIInChI=1S/C20H25N5O3/c1-12-4-5-17(28-3)15(10-12)18(27)16-11-22-20(24-19(16)21)23-14-6-8-25(9-7-14)13(2)26/h4-5,10-11,14H,6-9H2,1-3H3,(H3,21,22,23,24)
InChIKeyGTUMWQLKDBVXDE-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.03
Rot. Bonds5

About 1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone

1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 21070357) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID21070357
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
SMILESCOc1ccc(C)cc1C(=O)c1cnc(NC2CCN(C(C)=O)CC2)nc1N
InChIInChI=1S/C20H25N5O3/c1-12-4-5-17(28-3)15(10-12)18(27)16-11-22-20(24-19(16)21)23-14-6-8-25(9-7-14)13(2)26/h4-5,10-11,14H,6-9H2,1-3H3,(H3,21,22,23,24)
InChIKeyGTUMWQLKDBVXDE-UHFFFAOYSA-N
XLogP2.03
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone (CID 21070357) is 1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is COc1ccc(C)cc1C(=O)c1cnc(NC2CCN(C(C)=O)CC2)nc1N.
What is the InChIKey of 1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is GTUMWQLKDBVXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-12-4-5-17(28-3)15(10-12)18(27)16-11-22-20(24-19(16)21)23-14-6-8-25(9-7-14)13(2)26/h4-5,10-11,14H,6-9H2,1-3H3,(H3,21,22,23,24).
What are the key properties of 1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 383.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 21070357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).