tert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate

C19H23N5O4S — CID 134384526

IUPACtert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
SMILESCc1c(/C=N/NC(=O)OC(C)(C)C)sc2c1c(=O)n(C1(C)CC1)c(=O)n2CC#N
InChIInChI=1S/C19H23N5O4S/c1-11-12(10-21-22-16(26)28-18(2,3)4)29-15-13(11)14(25)24(19(5)6-7-19)17(27)23(15)9-8-20/h10H,6-7,9H2,1-5H3,(H,22,26)/b21-10+
InChIKeyMWBZTQBPJCVMLP-UFFVCSGVSA-N
MW417.49 g/mol
LogP2.42
Rot. Bonds4

About tert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate

tert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate (PubChem CID 134384526) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is tert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
PubChem CID134384526
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Nametert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
SMILESCc1c(/C=N/NC(=O)OC(C)(C)C)sc2c1c(=O)n(C1(C)CC1)c(=O)n2CC#N
InChIInChI=1S/C19H23N5O4S/c1-11-12(10-21-22-16(26)28-18(2,3)4)29-15-13(11)14(25)24(19(5)6-7-19)17(27)23(15)9-8-20/h10H,6-7,9H2,1-5H3,(H,22,26)/b21-10+
InChIKeyMWBZTQBPJCVMLP-UFFVCSGVSA-N
XLogP2.42
TPSA118.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134322125
tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134367397
tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134322299
tert-butyl N-[carbamoyl-[[1-(2-methoxyethyl)-5-methyl-3-(1-methylcyclobutyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
CID 134385356
tert-butyl N-[[[3-cyclopropyl-5-methyl-2,4-dioxo-1-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]methyl]carbamate
CID 163809017
tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
CID 160641603
tert-butyl 2-[[3-cyclopropyl-1-(2-fluoroethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
CID 160880103
tert-butyl N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]carbamate
CID 6391739
tert-butyl N-[carbamoyl-[[3-(1-ethylcyclopropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
CID 134367444
1-butyl-5-methyl-3-(1-methylcyclopropyl)-6-[(2-methylhydrazinyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134384917
tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid
CID 122575268
tert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate
CID 42934987

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate (CID 134384526) is tert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate is Cc1c(/C=N/NC(=O)OC(C)(C)C)sc2c1c(=O)n(C1(C)CC1)c(=O)n2CC#N.
What is the InChIKey of tert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?
The InChIKey is MWBZTQBPJCVMLP-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-11-12(10-21-22-16(26)28-18(2,3)4)29-15-13(11)14(25)24(19(5)6-7-19)17(27)23(15)9-8-20/h10H,6-7,9H2,1-5H3,(H,22,26)/b21-10+.
What are the key properties of tert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?
tert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate has a molecular weight of 417.49 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate is sourced from PubChem (CID 134384526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).