tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate

C21H27BrN6O3 — CID 155682292

IUPACtert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ncc(C(N)=O)c(Nc3cccc(Br)c3)n2)C1
InChIInChI=1S/C21H27BrN6O3/c1-21(2,3)31-20(30)26-15-8-5-9-28(12-15)19-24-11-16(17(23)29)18(27-19)25-14-7-4-6-13(22)10-14/h4,6-7,10-11,15H,5,8-9,12H2,1-3H3,(H2,23,29)(H,26,30)(H,24,25,27)/t15-/m0/s1
InChIKeyMRTXPRZROLZORH-HNNXBMFYSA-N
MW491.39 g/mol
LogP3.58
Rot. Bonds5

About tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate (PubChem CID 155682292) has the molecular formula C21H27BrN6O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate
PubChem CID155682292
Molecular FormulaC21H27BrN6O3
Molecular Weight491.39 g/mol
Exact Mass490.13
IUPAC Nametert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ncc(C(N)=O)c(Nc3cccc(Br)c3)n2)C1
InChIInChI=1S/C21H27BrN6O3/c1-21(2,3)31-20(30)26-15-8-5-9-28(12-15)19-24-11-16(17(23)29)18(27-19)25-14-7-4-6-13(22)10-14/h4,6-7,10-11,15H,5,8-9,12H2,1-3H3,(H2,23,29)(H,26,30)(H,24,25,27)/t15-/m0/s1
InChIKeyMRTXPRZROLZORH-HNNXBMFYSA-N
XLogP3.58
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-carbamoyl-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-4-yl]amino]-5-(2,6-dimethylphenyl)benzoic acid
CID 162347095
tert-butyl N-[(3S)-1-[5-carbamoyl-4-[(2-piperidin-1-yl-6-propan-2-yl-4-pyridinyl)amino]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 155682294
tert-butyl N-[(3S)-1-[5-carbamoyl-4-[3-(4-methoxyphenyl)-5-propan-2-ylanilino]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 151669601
tert-butyl N-[1-[3-[[5-carbamoyl-2-[(3S)-3-carbamoyloxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]azetidin-3-yl]carbamate
CID 175082313
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-[(3S,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]pyrimidine-5-carboxamide;hydrochloride
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tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate
CID 122596912
tert-butyl N-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 97007663
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate (CID 155682292) is tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ncc(C(N)=O)c(Nc3cccc(Br)c3)n2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate?
The InChIKey is MRTXPRZROLZORH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27BrN6O3/c1-21(2,3)31-20(30)26-15-8-5-9-28(12-15)19-24-11-16(17(23)29)18(27-19)25-14-7-4-6-13(22)10-14/h4,6-7,10-11,15H,5,8-9,12H2,1-3H3,(H2,23,29)(H,26,30)(H,24,25,27)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 491.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[4-(3-bromoanilino)-5-carbamoylpyrimidin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 155682292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).