4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide

C18H26N6O5 — CID 167888960

IUPAC4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide
SMILESCn1cc(/C=C/C(=O)NC/C=C\CNC(=O)CCCNC(N)=O)c(=O)n(C)c1=O
InChIInChI=1S/C18H26N6O5/c1-23-12-13(16(27)24(2)18(23)29)7-8-15(26)21-10-4-3-9-20-14(25)6-5-11-22-17(19)28/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,20,25)(H,21,26)(H3,19,22,28)/b4-3-,8-7+
InChIKeyFMCGXMAUZRWJCR-ODYTWBPASA-N
MW406.44 g/mol
LogP-1.67
Rot. Bonds10

About 4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide

4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide (PubChem CID 167888960) has the molecular formula C18H26N6O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide.

Molecular Properties

Compound Name4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide
PubChem CID167888960
Molecular FormulaC18H26N6O5
Molecular Weight406.44 g/mol
Exact Mass406.20
IUPAC Name4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide
SMILESCn1cc(/C=C/C(=O)NC/C=C\CNC(=O)CCCNC(N)=O)c(=O)n(C)c1=O
InChIInChI=1S/C18H26N6O5/c1-23-12-13(16(27)24(2)18(23)29)7-8-15(26)21-10-4-3-9-20-14(25)6-5-11-22-17(19)28/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,20,25)(H,21,26)(H3,19,22,28)/b4-3-,8-7+
InChIKeyFMCGXMAUZRWJCR-ODYTWBPASA-N
XLogP-1.67
TPSA157.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide with MolForge

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Related Compounds

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide
CID 17491136
(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 42153438
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 33262160
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 46531858
butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102204774
(E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 134063104
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515
[1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18205605
3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[2-(5-fluoro-1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 78906097
2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604069
(E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 33217316
2-butoxyethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 60540959

Frequently Asked Questions

What is the IUPAC name of 4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide?
The IUPAC name of 4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide (CID 167888960) is 4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide.
What is the SMILES notation for 4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide?
The canonical SMILES for 4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide is Cn1cc(/C=C/C(=O)NC/C=C\CNC(=O)CCCNC(N)=O)c(=O)n(C)c1=O.
What is the InChIKey of 4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide?
The InChIKey is FMCGXMAUZRWJCR-ODYTWBPASA-N. The full InChI is InChI=1S/C18H26N6O5/c1-23-12-13(16(27)24(2)18(23)29)7-8-15(26)21-10-4-3-9-20-14(25)6-5-11-22-17(19)28/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,20,25)(H,21,26)(H3,19,22,28)/b4-3-,8-7+.
What are the key properties of 4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide?
4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide has a molecular weight of 406.44 g/mol, XLogP of -1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamoylamino)-N-[(Z)-4-[[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]amino]but-2-enyl]butanamide is sourced from PubChem (CID 167888960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).