methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate

C21H29N5O3 — CID 91824912

About methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate

methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate (PubChem CID 91824912) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
• PubChem CID: 91824912
• Molecular Formula: C21H29N5O3
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.23
• IUPAC Name: methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
• SMILES: CCN(C)c1nccc(N2CCC(Oc3ccc([C@H](C)NC(=O)OC)cc3)C2)n1
• InChI: InChI=1S/C21H29N5O3/c1-5-25(3)20-22-12-10-19(24-20)26-13-11-18(14-26)29-17-8-6-16(7-9-17)15(2)23-21(27)28-4/h6-10,12,15,18H,5,11,13-14H2,1-4H3,(H,23,27)/t15-,18?/m0/s1
• InChIKey: HFLZBRMALKCDGB-BUSXIPJBSA-N
• XLogP: 3.01
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate (CID 91824912) is methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate is CCN(C)c1nccc(N2CCC(Oc3ccc([C@H](C)NC(=O)OC)cc3)C2)n1.

What is the InChIKey of methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?

The InChIKey is HFLZBRMALKCDGB-BUSXIPJBSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-5-25(3)20-22-12-10-19(24-20)26-13-11-18(14-26)29-17-8-6-16(7-9-17)15(2)23-21(27)28-4/h6-10,12,15,18H,5,11,13-14H2,1-4H3,(H,23,27)/t15-,18?/m0/s1.

What are the key properties of methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate?

methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate has a molecular weight of 399.50 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate is sourced from PubChem (CID 91824912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).