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

C14H22N6O3 — CID 118043224

IUPACtert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(C(N)=O)c(N)n2)C1
InChIInChI=1S/C14H22N6O3/c1-14(2,3)23-13(22)20-5-4-8(7-20)18-12-17-6-9(11(16)21)10(15)19-12/h6,8H,4-5,7H2,1-3H3,(H2,16,21)(H3,15,17,18,19)
InChIKeyVQHVSLPPRWVANZ-UHFFFAOYSA-N
MW322.37 g/mol
LogP0.58
Rot. Bonds3

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

tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 118043224) has the molecular formula C14H22N6O3 and a molecular weight of 322.37 g/mol. Its IUPAC name is tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID118043224
Molecular FormulaC14H22N6O3
Molecular Weight322.37 g/mol
Exact Mass322.18
IUPAC Nametert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(C(N)=O)c(N)n2)C1
InChIInChI=1S/C14H22N6O3/c1-14(2,3)23-13(22)20-5-4-8(7-20)18-12-17-6-9(11(16)21)10(15)19-12/h6,8H,4-5,7H2,1-3H3,(H2,16,21)(H3,15,17,18,19)
InChIKeyVQHVSLPPRWVANZ-UHFFFAOYSA-N
XLogP0.58
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175105607
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 (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156505213
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562049
tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 58777628
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 151604611
tert-butyl 3-[(5-bromo-3-methoxypyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 167350845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (CID 118043224) is tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc(C(N)=O)c(N)n2)C1.
What is the InChIKey of tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is VQHVSLPPRWVANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O3/c1-14(2,3)23-13(22)20-5-4-8(7-20)18-12-17-6-9(11(16)21)10(15)19-12/h6,8H,4-5,7H2,1-3H3,(H2,16,21)(H3,15,17,18,19).
What are the key properties of tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 322.37 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118043224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).