tert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate

C22H31N5O3 — CID 141306288

IUPACtert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(COCc3ccccc3)nc(N)n2)C1
InChIInChI=1S/C22H31N5O3/c1-22(2,3)30-21(28)26(4)18-10-11-27(13-18)19-12-17(24-20(23)25-19)15-29-14-16-8-6-5-7-9-16/h5-9,12,18H,10-11,13-15H2,1-4H3,(H2,23,24,25)/t18-/m1/s1
InChIKeyBQOFWVULQHFCOJ-GOSISDBHSA-N
MW413.52 g/mol
LogP3.22
Rot. Bonds6

About tert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 141306288) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID141306288
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Nametert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(COCc3ccccc3)nc(N)n2)C1
InChIInChI=1S/C22H31N5O3/c1-22(2,3)30-21(28)26(4)18-10-11-27(13-18)19-12-17(24-20(23)25-19)15-29-14-16-8-6-5-7-9-16/h5-9,12,18H,10-11,13-15H2,1-4H3,(H2,23,24,25)/t18-/m1/s1
InChIKeyBQOFWVULQHFCOJ-GOSISDBHSA-N
XLogP3.22
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
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CID 46835598
6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]pyridazine-3-carboxylic acid
CID 175506304
benzyl 2-[3-fluoro-4-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]anilino]acetate
CID 67148314
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tert-butyl N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]carbamate
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tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate
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tert-butyl N-[(2R)-4-benzylmorpholin-2-yl]-N-methylcarbamate
CID 124637607
tert-butyl N-[(2S)-4-benzylmorpholin-2-yl]-N-methylcarbamate
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tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 141306288) is tert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cc(COCc3ccccc3)nc(N)n2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is BQOFWVULQHFCOJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-22(2,3)30-21(28)26(4)18-10-11-27(13-18)19-12-17(24-20(23)25-19)15-29-14-16-8-6-5-7-9-16/h5-9,12,18H,10-11,13-15H2,1-4H3,(H2,23,24,25)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 413.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-amino-6-(phenylmethoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 141306288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).