1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate

C37H48N8O6S — CID 158544684

IUPAC1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2CCN(Cc3ccccc3)C2)[nH]c1=O.CCOC(=O)c1cnc(SC)[nH]c1=O.NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H22N4O3.C11H16N2.C8H10N2O3S/c1-2-25-17(24)15-10-19-18(21-16(15)23)20-14-8-9-22(12-14)11-13-6-4-3-5-7-13;12-11-6-7-13(9-11)8-10-4-2-1-3-5-10;1-3-13-7(12)5-4-9-8(14-2)10-6(5)11/h3-7,10,14H,2,8-9,11-12H2,1H3,(H2,19,20,21,23);1-5,11H,6-9,12H2;4H,3H2,1-2H3,(H,9,10,11)
InChIKeyHOYRXHJWRPUHNS-UHFFFAOYSA-N
MW732.91 g/mol
LogP3.52
Rot. Bonds11

About 1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate

1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 158544684) has the molecular formula C37H48N8O6S and a molecular weight of 732.91 g/mol. Its IUPAC name is 1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID158544684
Molecular FormulaC37H48N8O6S
Molecular Weight732.91 g/mol
Exact Mass732.34
IUPAC Name1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2CCN(Cc3ccccc3)C2)[nH]c1=O.CCOC(=O)c1cnc(SC)[nH]c1=O.NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H22N4O3.C11H16N2.C8H10N2O3S/c1-2-25-17(24)15-10-19-18(21-16(15)23)20-14-8-9-22(12-14)11-13-6-4-3-5-7-13;12-11-6-7-13(9-11)8-10-4-2-1-3-5-10;1-3-13-7(12)5-4-9-8(14-2)10-6(5)11/h3-7,10,14H,2,8-9,11-12H2,1H3,(H2,19,20,21,23);1-5,11H,6-9,12H2;4H,3H2,1-2H3,(H,9,10,11)
InChIKeyHOYRXHJWRPUHNS-UHFFFAOYSA-N
XLogP3.52
TPSA188.63 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-fluoropyridine-3-carboxylate
CID 68963376
ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate
CID 86603759
2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
CID 135544082
ethyl (E)-3-[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enoate
CID 86603679
6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136783626
N-[(3R)-1-benzylpyrrolidin-3-yl]-5-ethylpyrimidin-2-amine
CID 97203878
ethyl (E)-3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-methyl-3-pyridinyl]prop-2-enoate
CID 86603664
6-[(1-benzylpyrrolidin-3-yl)amino]pyridine-3-carbonitrile
CID 18133059
ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate
CID 45353226
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-cyclopropyl-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 70740053

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of 1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate (CID 158544684) is 1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2CCN(Cc3ccccc3)C2)[nH]c1=O.CCOC(=O)c1cnc(SC)[nH]c1=O.NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is HOYRXHJWRPUHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.C11H16N2.C8H10N2O3S/c1-2-25-17(24)15-10-19-18(21-16(15)23)20-14-8-9-22(12-14)11-13-6-4-3-5-7-13;12-11-6-7-13(9-11)8-10-4-2-1-3-5-10;1-3-13-7(12)5-4-9-8(14-2)10-6(5)11/h3-7,10,14H,2,8-9,11-12H2,1H3,(H2,19,20,21,23);1-5,11H,6-9,12H2;4H,3H2,1-2H3,(H,9,10,11).
What are the key properties of 1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate?
1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 732.91 g/mol, XLogP of 3.52, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrolidin-3-amine;ethyl 2-[(1-benzylpyrrolidin-3-yl)amino]-6-oxo-1H-pyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 158544684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).