2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate

C30H41N7O5 — CID 137095070

IUPAC2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate
SMILESCCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)Nc2ccc(C=C(C#N)C(=O)OCC(CC)CC)cc2)n1
InChIInChI=1S/C30H41N7O5/c1-4-21(5-2)20-42-27(39)23(19-31)17-22-11-13-25(14-12-22)35-29(40)32-15-9-7-8-10-16-33-30(41)37-28-34-24(6-3)18-26(38)36-28/h11-14,17-18,21H,4-10,15-16,20H2,1-3H3,(H2,32,35,40)(H3,33,34,36,37,38,41)
InChIKeySFNBNUXCPDJSBN-UHFFFAOYSA-N
MW579.70 g/mol
LogP4.72
Rot. Bonds16

About 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate

2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate (PubChem CID 137095070) has the molecular formula C30H41N7O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate
PubChem CID137095070
Molecular FormulaC30H41N7O5
Molecular Weight579.70 g/mol
Exact Mass579.32
IUPAC Name2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate
SMILESCCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)Nc2ccc(C=C(C#N)C(=O)OCC(CC)CC)cc2)n1
InChIInChI=1S/C30H41N7O5/c1-4-21(5-2)20-42-27(39)23(19-31)17-22-11-13-25(14-12-22)35-29(40)32-15-9-7-8-10-16-33-30(41)37-28-34-24(6-3)18-26(38)36-28/h11-14,17-18,21H,4-10,15-16,20H2,1-3H3,(H2,32,35,40)(H3,33,34,36,37,38,41)
InChIKeySFNBNUXCPDJSBN-UHFFFAOYSA-N
XLogP4.72
TPSA178.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate?
The IUPAC name of 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate (CID 137095070) is 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate.
What is the SMILES notation for 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate?
The canonical SMILES for 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate is CCc1cc(=O)[nH]c(NC(=O)NCCCCCCNC(=O)Nc2ccc(C=C(C#N)C(=O)OCC(CC)CC)cc2)n1.
What is the InChIKey of 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate?
The InChIKey is SFNBNUXCPDJSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O5/c1-4-21(5-2)20-42-27(39)23(19-31)17-22-11-13-25(14-12-22)35-29(40)32-15-9-7-8-10-16-33-30(41)37-28-34-24(6-3)18-26(38)36-28/h11-14,17-18,21H,4-10,15-16,20H2,1-3H3,(H2,32,35,40)(H3,33,34,36,37,38,41).
What are the key properties of 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate?
2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate has a molecular weight of 579.70 g/mol, XLogP of 4.72, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 137095070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).