methyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate

C20H25N5O3 — CID 134803602

IUPACmethyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCCN(c2nccc(Nc3ccc(C)cc3)n2)C1
InChIInChI=1S/C20H25N5O3/c1-14-5-7-16(8-6-14)23-17-9-10-21-20(24-17)25-11-3-4-15(13-25)19(27)22-12-18(26)28-2/h5-10,15H,3-4,11-13H2,1-2H3,(H,22,27)(H,21,23,24)
InChIKeyMLFPWXKOAIVOFP-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.03
Rot. Bonds6

About methyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate

methyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate (PubChem CID 134803602) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate
PubChem CID134803602
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Namemethyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1CCCN(c2nccc(Nc3ccc(C)cc3)n2)C1
InChIInChI=1S/C20H25N5O3/c1-14-5-7-16(8-6-14)23-17-9-10-21-20(24-17)25-11-3-4-15(13-25)19(27)22-12-18(26)28-2/h5-10,15H,3-4,11-13H2,1-2H3,(H,22,27)(H,21,23,24)
InChIKeyMLFPWXKOAIVOFP-UHFFFAOYSA-N
XLogP2.03
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
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 methyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate (CID 134803602) is methyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate is COC(=O)CNC(=O)C1CCCN(c2nccc(Nc3ccc(C)cc3)n2)C1.
What is the InChIKey of methyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate?
The InChIKey is MLFPWXKOAIVOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-14-5-7-16(8-6-14)23-17-9-10-21-20(24-17)25-11-3-4-15(13-25)19(27)22-12-18(26)28-2/h5-10,15H,3-4,11-13H2,1-2H3,(H,22,27)(H,21,23,24).
What are the key properties of methyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate?
methyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate has a molecular weight of 383.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidine-3-carbonyl]amino]acetate is sourced from PubChem (CID 134803602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).