tert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate

C17H27N5O3 — CID 164637311

IUPACtert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate
SMILESCCCNC(=O)Nc1ccnc([C@@H]2CCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H27N5O3/c1-5-9-19-15(23)21-13-8-10-18-14(20-13)12-7-6-11-22(12)16(24)25-17(2,3)4/h8,10,12H,5-7,9,11H2,1-4H3,(H2,18,19,20,21,23)/t12-/m0/s1
InChIKeyFBWDKTPZUOSBMD-LBPRGKRZSA-N
MW349.44 g/mol
LogP3.08
Rot. Bonds4

About tert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 164637311) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate
PubChem CID164637311
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Nametert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate
SMILESCCCNC(=O)Nc1ccnc([C@@H]2CCCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H27N5O3/c1-5-9-19-15(23)21-13-8-10-18-14(20-13)12-7-6-11-22(12)16(24)25-17(2,3)4/h8,10,12H,5-7,9,11H2,1-4H3,(H2,18,19,20,21,23)/t12-/m0/s1
InChIKeyFBWDKTPZUOSBMD-LBPRGKRZSA-N
XLogP3.08
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Tert-butyl 4-(2-aminopyrimidin-4-yl)piperazine-1-carboxylate
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N-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]propanamide;2,2,2-trifluoroacetic acid
CID 155549318
Tert-butyl 4-[[(2-aminopyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 49857007
tert-butyl (3R)-3-[(2-aminopyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 49857009
(4S)-3-[2-[[(1S)-1-cyclopropylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489744
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(4S)-3-[2-[[(2S)-4-methylpentan-2-yl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490035
(4S)-3-[2-(cyclohexylmethylamino)pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490160
(4S)-3-[2-[[(1R)-1-cyclopentylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347604
US9669031, 20 6-(pyrimidin-4-ylamino)-1H-spiro[imidazo[1,5-a]pyridine-3,3'-piperidine]-1,5(2H)-dione (Cpd. No. 20)
CID 118598736
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate (CID 164637311) is tert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate is CCCNC(=O)Nc1ccnc([C@@H]2CCCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FBWDKTPZUOSBMD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-5-9-19-15(23)21-13-8-10-18-14(20-13)12-7-6-11-22(12)16(24)25-17(2,3)4/h8,10,12H,5-7,9,11H2,1-4H3,(H2,18,19,20,21,23)/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 349.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(propylcarbamoylamino)pyrimidin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164637311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).