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

C21H29N5O3 — CID 91824912

IUPACmethyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
SMILESCCN(C)c1nccc(N2CCC(Oc3ccc([C@H](C)NC(=O)OC)cc3)C2)n1
InChIInChI=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
InChIKeyHFLZBRMALKCDGB-BUSXIPJBSA-N
MW399.50 g/mol
LogP3.01
Rot. Bonds7

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 Namemethyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
PubChem CID91824912
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Namemethyl N-[(1S)-1-[4-[1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
SMILESCCN(C)c1nccc(N2CCC(Oc3ccc([C@H](C)NC(=O)OC)cc3)C2)n1
InChIInChI=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
InChIKeyHFLZBRMALKCDGB-BUSXIPJBSA-N
XLogP3.01
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).