ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate

C23H33N5O2 — CID 44526637

IUPACethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate
SMILESCCOC(=O)CCCc1cc(NC2CCN(C)CC2)nc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C23H33N5O2/c1-4-30-22(29)7-5-6-20-16-21(24-19-12-14-28(3)15-13-19)27-23(26-20)25-18-10-8-17(2)9-11-18/h8-11,16,19H,4-7,12-15H2,1-3H3,(H2,24,25,26,27)
InChIKeyUCVOFZDREJAPJD-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.92
Rot. Bonds9

About ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate

ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate (PubChem CID 44526637) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate
PubChem CID44526637
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Nameethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate
SMILESCCOC(=O)CCCc1cc(NC2CCN(C)CC2)nc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C23H33N5O2/c1-4-30-22(29)7-5-6-20-16-21(24-19-12-14-28(3)15-13-19)27-23(26-20)25-18-10-8-17(2)9-11-18/h8-11,16,19H,4-7,12-15H2,1-3H3,(H2,24,25,26,27)
InChIKeyUCVOFZDREJAPJD-UHFFFAOYSA-N
XLogP3.92
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate?
The IUPAC name of ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate (CID 44526637) is ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate?
The canonical SMILES for ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate is CCOC(=O)CCCc1cc(NC2CCN(C)CC2)nc(Nc2ccc(C)cc2)n1.
What is the InChIKey of ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate?
The InChIKey is UCVOFZDREJAPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-4-30-22(29)7-5-6-20-16-21(24-19-12-14-28(3)15-13-19)27-23(26-20)25-18-10-8-17(2)9-11-18/h8-11,16,19H,4-7,12-15H2,1-3H3,(H2,24,25,26,27).
What are the key properties of ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate?
ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate has a molecular weight of 411.55 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methylanilino)-6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]butanoate is sourced from PubChem (CID 44526637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).