tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate

C18H26N6O5 — CID 145335957

IUPACtert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate
SMILESC=C/C(=C\N=C)CC(NC(=O)OC(C)(C)C)C(=O)Nc1c(N)n(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H26N6O5/c1-7-10(9-20-5)8-11(21-17(28)29-18(2,3)4)14(25)22-12-13(19)24(6)16(27)23-15(12)26/h7,9,11H,1,5,8,19H2,2-4,6H3,(H,21,28)(H,22,25)(H,23,26,27)/b10-9+
InChIKeyOQWZAUSITVGTMJ-MDZDMXLPSA-N
MW406.44 g/mol
LogP0.65
Rot. Bonds7

About tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate

tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate (PubChem CID 145335957) has the molecular formula C18H26N6O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate
PubChem CID145335957
Molecular FormulaC18H26N6O5
Molecular Weight406.44 g/mol
Exact Mass406.20
IUPAC Nametert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate
SMILESC=C/C(=C\N=C)CC(NC(=O)OC(C)(C)C)C(=O)Nc1c(N)n(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H26N6O5/c1-7-10(9-20-5)8-11(21-17(28)29-18(2,3)4)14(25)22-12-13(19)24(6)16(27)23-15(12)26/h7,9,11H,1,5,8,19H2,2-4,6H3,(H,21,28)(H,22,25)(H,23,26,27)/b10-9+
InChIKeyOQWZAUSITVGTMJ-MDZDMXLPSA-N
XLogP0.65
TPSA160.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-ethenylimino-1-oxohex-5-en-2-yl]carbamate
CID 145335930
tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate
CID 129250162
tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 129269674
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
CID 162387350
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123823257
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245189
6-amino-5-[(4-hydroxy-2,2-dimethylbutyl)amino]-1-methylpyrimidine-2,4-dione
CID 113244340
ethane;(4Z,5Z)-4-ethylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]octa-5,7-dienoic acid
CID 143072662
2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 22352296
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate (CID 145335957) is tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate is C=C/C(=C\N=C)CC(NC(=O)OC(C)(C)C)C(=O)Nc1c(N)n(C)c(=O)[nH]c1=O.
What is the InChIKey of tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate?
The InChIKey is OQWZAUSITVGTMJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H26N6O5/c1-7-10(9-20-5)8-11(21-17(28)29-18(2,3)4)14(25)22-12-13(19)24(6)16(27)23-15(12)26/h7,9,11H,1,5,8,19H2,2-4,6H3,(H,21,28)(H,22,25)(H,23,26,27)/b10-9+.
What are the key properties of tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate?
tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate has a molecular weight of 406.44 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4Z)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-4-[(methylideneamino)methylidene]-1-oxohex-5-en-2-yl]carbamate is sourced from PubChem (CID 145335957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).