tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate

C14H21IN4O2 — CID 171767267

IUPACtert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ncc(I)cn2)C1
InChIInChI=1S/C14H21IN4O2/c1-14(2,3)21-13(20)19-11-5-4-10(6-11)18-12-16-7-9(15)8-17-12/h7-8,10-11H,4-6H2,1-3H3,(H,19,20)(H,16,17,18)/t10-,11-/m0/s1
InChIKeyYIMDLWSGRNWVRM-QWRGUYRKSA-N
MW404.25 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate

tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate (PubChem CID 171767267) has the molecular formula C14H21IN4O2 and a molecular weight of 404.25 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate
PubChem CID171767267
Molecular FormulaC14H21IN4O2
Molecular Weight404.25 g/mol
Exact Mass404.07
IUPAC Nametert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ncc(I)cn2)C1
InChIInChI=1S/C14H21IN4O2/c1-14(2,3)21-13(20)19-11-5-4-10(6-11)18-12-16-7-9(15)8-17-12/h7-8,10-11H,4-6H2,1-3H3,(H,19,20)(H,16,17,18)/t10-,11-/m0/s1
InChIKeyYIMDLWSGRNWVRM-QWRGUYRKSA-N
XLogP2.94
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 178129219
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate
CID 171746136
tert-butyl N-[4-[(5-ethenylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 146882600
tert-butyl N-[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]carbamate
CID 178169270
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 123379908
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate
CID 118227254
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-[3-[(1-methylpyrazole-3-carbonyl)amino]cyclopentyl]carbamate
CID 169248595
tert-butyl N-[3-(4-acetamidoanilino)cyclohexyl]carbamate
CID 113247856

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate (CID 171767267) is tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ncc(I)cn2)C1.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate?
The InChIKey is YIMDLWSGRNWVRM-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H21IN4O2/c1-14(2,3)21-13(20)19-11-5-4-10(6-11)18-12-16-7-9(15)8-17-12/h7-8,10-11H,4-6H2,1-3H3,(H,19,20)(H,16,17,18)/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate?
tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate has a molecular weight of 404.25 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate is sourced from PubChem (CID 171767267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).