tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

C15H24ClN5O2 — CID 175105607

IUPACtert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCN(C)c1nc(NC2CCN(C(=O)OC(C)(C)C)C2)ncc1Cl
InChIInChI=1S/C15H24ClN5O2/c1-15(2,3)23-14(22)21-7-6-10(9-21)18-13-17-8-11(16)12(19-13)20(4)5/h8,10H,6-7,9H2,1-5H3,(H,17,18,19)
InChIKeyONEKNJDCOOTFBD-UHFFFAOYSA-N
MW341.84 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 175105607) has the molecular formula C15H24ClN5O2 and a molecular weight of 341.84 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID175105607
Molecular FormulaC15H24ClN5O2
Molecular Weight341.84 g/mol
Exact Mass341.16
IUPAC Nametert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCN(C)c1nc(NC2CCN(C(=O)OC(C)(C)C)C2)ncc1Cl
InChIInChI=1S/C15H24ClN5O2/c1-15(2,3)23-14(22)21-7-6-10(9-21)18-13-17-8-11(16)12(19-13)20(4)5/h8,10H,6-7,9H2,1-5H3,(H,17,18,19)
InChIKeyONEKNJDCOOTFBD-UHFFFAOYSA-N
XLogP2.62
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 118043224
tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175113338
tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156505213
tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188
tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 118025515
tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175082543
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate
CID 172648294
tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 151604611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (CID 175105607) is tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is CN(C)c1nc(NC2CCN(C(=O)OC(C)(C)C)C2)ncc1Cl.
What is the InChIKey of tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is ONEKNJDCOOTFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN5O2/c1-15(2,3)23-14(22)21-7-6-10(9-21)18-13-17-8-11(16)12(19-13)20(4)5/h8,10H,6-7,9H2,1-5H3,(H,17,18,19).
What are the key properties of tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 341.84 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175105607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).