[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

C19H22N4O5 — CID 18228768

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H22N4O5/c1-11-8-13(11)18(26)28-10-14(24)22(2)15-16(20)23(19(27)21-17(15)25)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10,20H2,1-2H3,(H,21,25,27)
InChIKeyNFMICXAUKWYUJO-UHFFFAOYSA-N
MW386.41 g/mol
LogP0.33
Rot. Bonds6

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (PubChem CID 18228768) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
PubChem CID18228768
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H22N4O5/c1-11-8-13(11)18(26)28-10-14(24)22(2)15-16(20)23(19(27)21-17(15)25)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10,20H2,1-2H3,(H,21,25,27)
InChIKeyNFMICXAUKWYUJO-UHFFFAOYSA-N
XLogP0.33
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(Benzylcarbamoylamino)-2-oxoethyl] cyclopropanecarboxylate
CID 3889313
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 4791347
6-Amino-5-benzylamino-1-(2-methoxy-ethyl)-1H-pyrimidine-2,4-dione
CID 2429003
[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8850426
N-[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-N-benzyl-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 16548946
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 24687765
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylbutanoate
CID 24818118
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 24979030
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 24980189
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] adamantane-1-carboxylate
CID 24980262
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 2-cyclohexylacetate
CID 24980366
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 24980941

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (CID 18228768) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is CC1CC1C(=O)OCC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The InChIKey is NFMICXAUKWYUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-11-8-13(11)18(26)28-10-14(24)22(2)15-16(20)23(19(27)21-17(15)25)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10,20H2,1-2H3,(H,21,25,27).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 18228768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).